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Chemical ID: 7347209
Chemical ID:
7347209
Name [?]:
N-(2-azepan-1-yl-5-chloro-phenyl)-2-(2-benzylphenoxy)-acetamide
SMILES [?]:
c1ccc(cc1)Cc2ccccc2OCC(=O)Nc3cc(ccc3N4CCCCCC4)Cl
InChi [?]:
InChI=1/C27H29ClN2O2/c28-23-14-15-25(30-16-8-1-2-9-17-30)24(19-23)29-27(31)20-32-26-13-7-6-12-22(26)18-21-10-4-3-5-11-21/h3-7,10-15,19H,1-2,8-9,16-18,20H2,(H,29,31)
InChi Info:
AuxInfo=1/1/N:28,29,1,2,6,10,11,27,30,3,5,9,12,22,23,26,31,7,20,15,4,8,21,19,24,13,16,32,18,25,17,14/E:(1,2)(4,5)(8,9)(10,11)(16,17)/rA:32nCCCCCCCCCCCCCOCCONCCCCCCNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s25;s26;s27;s28;s29;s25s30;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29ClN2O2 |
All Atoms: | 61 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8748 |
Area: | 681.184 |
Solvation: | -4.15482 |
Coulombic: | -38.3761 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 448.984 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.48 |
LogP (Chemaxon): | 6.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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