1-(1-methyl-1H-indole-6-amido)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 552896
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: C1(NC(=O)c2cc3n(ccc3cc2)C)(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCc2c1cccc2)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H20N2O3/c1-23-12-10-15-8-9-16(13-18(15)23)19(24)22-21(20(25)26)11-4-6-14-5-2-3-7-17(14)21/h2-3,5,7-10,12-13H,4,6,11H2,1H3,(H,22,24)(H,25,26)
• InChIKey: JHEMVBXCCVGYKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-indole-6-amido)-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-(1-methylindole-6-amido)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-{[(1-methyl-1H-indol-6-yl)carbonyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8746269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1592333
• LogD (pH = 7.4): 0.5628801
• Log P: 3.7893968
• 摩尔折射率: 98.9351 cm^3
• 极化性: 38.62664 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3