2-[2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid

• ChemBase编号: 752109
• 分子式: C22H21NO4
• 平均质量: 363.40644
• 单一同位素质量: 363.14705816
• SMILES: c1(C(=O)N2C(CC(=O)O)c3c(CC2)cccc3)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H21NO4/c1-13-7-8-16-14(2)21(27-19(16)11-13)22(26)23-10-9-15-5-3-4-6-17(15)18(23)12-20(24)25/h3-8,11,18H,9-10,12H2,1-2H3,(H,24,25)
• InChIKey: VQOQMELIYSXZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetic acid
• IUPAC传统名: [2-(3,6-dimethyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
• 别名: {2-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.7151465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0662625
• LogD (pH = 7.4): 1.288633
• Log P: 3.9163303
• 摩尔折射率: 102.1072 cm^3
• 极化性: 39.648506 Å^3
• 极化表面积: 70.75 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.3
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 3