2-[N-cycloheptyl-1-(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]acetic acid

• ChemBase编号: 627603
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(C(=O)N(CC(=O)O)C2CCCCCC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N(C1CCCCCC1)CC(=O)O
• InChI: InChI=1S/C20H25NO5/c1-13-16-10-9-15(25-2)11-17(16)26-19(13)20(24)21(12-18(22)23)14-7-5-3-4-6-8-14/h9-11,14H,3-8,12H2,1-2H3,(H,22,23)
• InChIKey: OKLBIHHMYNVJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-cycloheptyl-1-(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]acetic acid
• IUPAC传统名: [N-cycloheptyl-1-(6-methoxy-3-methyl-1-benzofuran-2-yl)formamido]acetic acid
• 别名: N-cycloheptyl-N-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]glycine

理论计算性质

JChem

• Acid pKa: 4.2665124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1719837
• LogD (pH = 7.4): 0.44081736
• Log P: 3.4279354
• 摩尔折射率: 96.8526 cm^3
• 极化性: 38.19378 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.45
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 5