methyl 3-(3-carbamoylpropyl)-1-cyclohexyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 498603
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(=O)n(c2c(n1CCCC(=O)N)cc(C(=O)OC)cc2)C1CCCCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)n(CCCC(=O)N)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C19H25N3O4/c1-26-18(24)13-9-10-15-16(12-13)21(11-5-8-17(20)23)19(25)22(15)14-6-3-2-4-7-14/h9-10,12,14H,2-8,11H2,1H3,(H2,20,23)
• InChIKey: FATOMYSDFZPFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3-carbamoylpropyl)-1-cyclohexyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 3-(3-carbamoylpropyl)-1-cyclohexyl-2-oxo-1,3-benzodiazole-5-carboxylate
• 别名: methyl 3-(4-amino-4-oxobutyl)-1-cyclohexyl-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 15.503867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2348702
• LogD (pH = 7.4): 2.2348702
• Log P: 2.2348702
• 摩尔折射率: 96.6273 cm^3
• 极化性: 37.113495 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 96.32 Å^2
• 可自由旋转的化学键: 7