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

• ChemBase编号: 741157
• 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(C(=O)N(Cc1nocc1)C)c2)CC1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)Cc1nocc1
• InChI: InChI=1S/C23H28N4O3/c1-25(15-18-11-12-30-24-18)22(28)17-9-10-20-21(13-17)26(14-16-7-8-16)23(29)27(20)19-5-3-2-4-6-19/h9-13,16,19H,2-8,14-15H2,1H3
• InChIKey: MECRPKRVXMBFSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2837386
• LogD (pH = 7.4): 3.2837389
• Log P: 3.2837389
• 摩尔折射率: 113.587 cm^3
• 极化性: 42.83039 Å^3
• 极化表面积: 69.89 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: 0
• Log P: 2.37
• LOG S: -5.32
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 6