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Chemical ID: 3936570
Chemical ID:
3936570
Name [?]:
N-(cyclopentylcarbamoyl-phenyl-methyl)-N-(2-furylmethyl)prop-2-ynamide
SMILES [?]:
C#CC(=O)N(Cc1ccco1)C(c2ccccc2)C(=O)NC3CCCC3
InChi [?]:
InChI=1/C21H22N2O3/c1-2-19(24)23(15-18-13-8-14-26-18)20(16-9-4-3-5-10-16)21(25)22-17-11-6-7-12-17/h1,3-5,8-10,13-14,17,20H,6-7,11-12,15H2,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,16,15,17,24,25,9,14,18,23,26,8,10,6,13,22,7,3,12,19,21,5,4,20,11/E:(4,5)(6,7)(9,10)(11,12)/rA:26cCCCONCCCCCOCCCCCCCCONCCCCC/rB:t1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s5;s12;s13;d14;s15;d16;d13s17;s12;d19;s19;s21;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.33489 |
Area: | 527.846 |
Solvation: | -3.86127 |
Coulombic: | -51.4816 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 350.411 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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