N-[2-(morpholin-4-yl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 693526
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCN1CCOCC1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C20H28N4O4/c25-16-4-2-15(3-5-16)24-18-6-1-14(13-17(18)22-20(24)27)19(26)21-7-8-23-9-11-28-12-10-23/h1,6,13,15-16,25H,2-5,7-12H2,(H,21,26)(H,22,27)/t15-,16-
• InChIKey: ZMHGHWPCMMIMQZ-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(morpholin-4-yl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(morpholin-4-yl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1-(trans-4-hydroxycyclohexyl)-N-(2-morpholin-4-ylethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730352
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.13336964
• LogD (pH = 7.4): 0.46087578
• Log P: 0.4774212
• Molar Refractivity: 106.8631 cm^3
• Polarizability: 40.117878 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.58
• LOG S: -3.58
• Polar Surface Area: 99.59 Å^2
• Rotatable Bonds: 5