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Chemical ID: 5901640
Chemical ID:
5901640
Name [?]:
N-(6-aminohexyl)-4-chloro-N-[1-[3-(2-methoxyethyl)-4-oxo-quinazolin-2-yl]ethyl]benzamide
SMILES [?]:
CC(c1nc2ccccc2c(=O)n1CCOC)N(CCCCCCN)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H33ClN4O3/c1-19(24-29-23-10-6-5-9-22(23)26(33)31(24)17-18-34-2)30(16-8-4-3-7-15-28)25(32)20-11-13-21(27)14-12-20/h5-6,9-14,19H,3-4,7-8,15-18,28H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,22,21,8,7,23,20,9,6,29,33,30,32,24,19,14,15,2,28,31,10,5,3,26,11,34,25,4,18,13,27,12,16/E:(11,12)(13,14)/rA:34cCCCNCCCCCCCONCCOCNCCCCCCNCOCCCCCCCl/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;d11;s3s11;s13;s14;s15;s16;s2;s18;s19;s20;s21;s22;s23;s24;s18;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33ClN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4855 |
Area: | 696.485 |
Solvation: | -3.9266 |
Coulombic: | -63.8524 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.018 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.72 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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