1-cyclohexyl-3-(cyclopropylmethyl)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 557463
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1C[C@@H](O[C@@H](C1)C)C)c2)CC1CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C24H33N3O3/c1-16-13-25(14-17(2)30-16)23(28)19-10-11-21-22(12-19)26(15-18-8-9-18)24(29)27(21)20-6-4-3-5-7-20/h10-12,16-18,20H,3-9,13-15H2,1-2H3/t16-,17+
• InChIKey: CNGHSMSYONFNII-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.727898
• LogD (pH = 7.4): 3.727898
• Log P: 3.727898
• 摩尔折射率: 115.9667 cm^3
• 极化性: 44.56797 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.79
• 极化表面积: 56.47 Å^2
• 可自由旋转的化学键: 4