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

• ChemBase ID: 651984
• Molecular Formular: C23H27N3O4
• Molecular Mass: 409.47818
• Monoisotopic Mass: 409.20015636
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCCc1cc(OC)ccc1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C23H27N3O4/c1-30-19-4-2-3-15(13-19)11-12-24-22(28)16-5-10-21-20(14-16)25-23(29)26(21)17-6-8-18(27)9-7-17/h2-5,10,13-14,17-18,27H,6-9,11-12H2,1H3,(H,24,28)(H,25,29)/t17-,18-
• InChIKey: RBKFONYZRUAHNB-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.730583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5327399
• LogD (pH = 7.4): 2.5327382
• Log P: 2.53274
• Molar Refractivity: 115.6003 cm^3
• Polarizability: 43.339077 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.13
• LOG S: -4.96
• Polar Surface Area: 96.35 Å^2
• Rotatable Bonds: 6