4-{2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)formamido]ethyl}benzoic acid

• ChemBase编号: 717326
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1ccc(C(=O)O)cc1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c1-22-13-17-5-3-2-4-16(17)12-18(22)19(23)21-11-10-14-6-8-15(9-7-14)20(24)25/h2-9,18H,10-13H2,1H3,(H,21,23)(H,24,25)
• InChIKey: OXDQMFWFUSVSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)formamido]ethyl}benzoic acid
• IUPAC传统名: 4-{2-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)formamido]ethyl}benzoic acid
• 别名: 4-(2-{[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)carbonyl]amino}ethyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.034874
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15213813
• LogD (pH = 7.4): -0.21457714
• Log P: 0.14134791
• 摩尔折射率: 97.0829 cm^3
• 极化性: 37.134037 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5