1-cyclohexyl-3-(cyclopropylmethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 860726
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1onc(c1)C)CC1CC1
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C23H28N4O3/c1-15-11-19(30-25-15)13-24-22(28)17-9-10-20-21(12-17)26(14-16-7-8-16)23(29)27(20)18-5-3-2-4-6-18/h9-12,16,18H,2-8,13-14H2,1H3,(H,24,28)
• InChIKey: OHSMTKLVCHFYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(3-methylisoxazol-5-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.158929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0299575
• LogD (pH = 7.4): 3.029962
• Log P: 3.029962
• 摩尔折射率: 113.6815 cm^3
• 极化性: 42.75265 Å^3
• 极化表面积: 78.68 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: 1
• Log P: 3.57
• LOG S: -6.19
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 6