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Chemical ID: 6000095
Chemical ID:
6000095
Name [?]:
N-allyl-N-[[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]carbonylmethyl]naphthalene-2-carboxamide
SMILES [?]:
C=CCN(CC(=O)N1CCCCC1c2nc(no2)c3cccc(c3)Cl)C(=O)c4ccc5ccccc5c4
InChi [?]:
InChI=1/C29H27ClN4O3/c1-2-15-33(29(36)23-14-13-20-8-3-4-9-21(20)17-23)19-26(35)34-16-6-5-12-25(34)28-31-27(32-37-28)22-10-7-11-24(30)18-22/h2-4,7-11,13-14,17-18,25H,1,5-6,12,15-16,19H2
InChi Info:
AuxInfo=1/0/N:1,2,33,34,11,10,21,32,35,20,22,12,30,29,3,9,37,24,5,31,36,19,28,23,13,6,16,14,26,25,15,17,4,8,7,27,18/rA:37cCCCNCCONCCCCCCNCNOCCCCCCClCOCCCCCCCCCC/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s8s12;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s23;s4;d26;s26;s28;d29;s30;s31;d32;s33;d34;d31s35;d28s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27ClN4O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6272 |
Area: | 729.976 |
Solvation: | -4.62221 |
Coulombic: | -49.6259 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 515.003 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.2 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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