methyl 2-[4-(cyclopropylmethyl)-5-oxo-1,4-diazepane-1-carbonyl]benzoate

• ChemBase编号: 554087
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C(=O)(c1c(C(=O)OC)cccc1)N1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C18H22N2O4/c1-24-18(23)15-5-3-2-4-14(15)17(22)19-9-8-16(21)20(11-10-19)12-13-6-7-13/h2-5,13H,6-12H2,1H3
• InChIKey: XYVSWULMLJBUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-(cyclopropylmethyl)-5-oxo-1,4-diazepane-1-carbonyl]benzoate
• IUPAC传统名: methyl 2-[4-(cyclopropylmethyl)-5-oxo-1,4-diazepane-1-carbonyl]benzoate
• 别名: methyl 2-{[4-(cyclopropylmethyl)-5-oxo-1,4-diazepan-1-yl]carbonyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2391729
• LogD (pH = 7.4): 1.239173
• Log P: 1.239173
• 摩尔折射率: 89.3277 cm^3
• 极化性: 33.946384 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.73
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4