2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

• ChemBase编号: 540770
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C19H21NO2/c1-20(12-11-15-7-3-2-4-8-15)19(18(21)22)13-16-9-5-6-10-17(16)14-19/h2-10H,11-14H2,1H3,(H,21,22)
• InChIKey: GKTUWOWYFLCPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxylic acid
• 别名: 2-[methyl(2-phenylethyl)amino]-2-indanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8022467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2913629
• LogD (pH = 7.4): 1.2913319
• Log P: 1.2914095
• 摩尔折射率: 87.8275 cm^3
• 极化性: 34.053898 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -7.02
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5