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Chemical ID: 5873656
Chemical ID:
5873656
Name [?]:
N-methyl-N-[1-(4-oxo-3-propyl-quinazolin-2-yl)ethyl]-4-pentyl-benzamide
SMILES [?]:
CCCCCc1ccc(cc1)C(=O)N(C)C(C)c2nc3ccccc3c(=O)n2CCC
InChi [?]:
InChI=1/C26H33N3O2/c1-5-7-8-11-20-14-16-21(17-15-20)25(30)28(4)19(3)24-27-23-13-10-9-12-22(23)26(31)29(24)18-6-2/h9-10,12-17,19H,5-8,11,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,17,15,2,30,3,4,23,22,5,24,21,7,11,8,10,29,16,6,9,25,20,18,12,26,19,14,28,13,27/E:(14,15)(16,17)/rA:31cCCCCCCCCCCCCONCCCCNCCCCCCCONCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s14;s16;s16;d18;s19;s20;d21;s22;d23;d20s24;s25;d26;s18s26;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.6292 |
Area: | 678.995 |
Solvation: | -2.34566 |
Coulombic: | -44.2561 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 419.559 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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