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

• ChemBase编号: 651984
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-N-[2-(3-methoxyphenyl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.730583
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5327399
• LogD (pH = 7.4): 2.5327382
• Log P: 2.53274
• 摩尔折射率: 115.6003 cm^3
• 极化性: 43.339077 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -4.96
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6