2,2-dimethyl-3-[methyl(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

• ChemBase编号: 225475
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)N(C1C(=O)Nc2c(CC1)cccc2)C
• Canonical SMILES: O=C1Nc2ccccc2CCC1N(C(=O)C1C(C1(C)C)C(=O)O)C
• InChI: InChI=1S/C18H22N2O4/c1-18(2)13(14(18)17(23)24)16(22)20(3)12-9-8-10-6-4-5-7-11(10)19-15(12)21/h4-7,12-14H,8-9H2,1-3H3,(H,19,21)(H,23,24)
• InChIKey: KHTOPLGFWYEBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-[methyl(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-[methyl(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

登记号

• PubChem SID: 164281385
• PubChem CID: 56763670

理论计算性质

• Acid pKa: 4.095977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19778329
• LogD (pH = 7.4): -1.4860972
• Log P: 1.6153694
• 摩尔折射率: 88.9399 cm^3
• 极化性: 33.924057 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds