1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 384257
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)NC1CCOCC1)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NC1CCOCC1
• InChI: InChI=1S/C23H31N3O3/c27-22(24-18-10-12-29-13-11-18)17-8-9-20-21(14-17)25(15-16-6-7-16)23(28)26(20)19-4-2-1-3-5-19/h8-9,14,16,18-19H,1-7,10-13,15H2,(H,24,27)
• InChIKey: SIXZTAMBUBUHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-yl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(oxan-4-yl)-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(tetrahydro-2H-pyran-4-yl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.596987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.850758
• LogD (pH = 7.4): 2.8507583
• Log P: 2.8507583
• 摩尔折射率: 111.6334 cm^3
• 极化性: 42.729893 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -6.15
• 极化表面积: 65.26 Å^2
• 可自由旋转的化学键: 5