2-{2-[2-(2,4-difluorophenoxy)acetyl]-1,2,3,4-tetrahydroisoquinolin-1-yl}acetic acid

• ChemBase编号: 719736
• 分子式: C19H17F2NO4
• 平均质量: 361.3393864
• 单一同位素质量: 361.11256447
• SMILES: N1(C(CC(=O)O)c2c(CC1)cccc2)C(=O)COc1c(cc(cc1)F)F
• Canonical SMILES: OC(=O)CC1N(CCc2c1cccc2)C(=O)COc1ccc(cc1F)F
• InChI: InChI=1S/C19H17F2NO4/c20-13-5-6-17(15(21)9-13)26-11-18(23)22-8-7-12-3-1-2-4-14(12)16(22)10-19(24)25/h1-6,9,16H,7-8,10-11H2,(H,24,25)
• InChIKey: GWDZLIXYNQKJEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.908894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1613722
• LogD (pH = 7.4): -0.45047757
• Log P: 2.758496
• 摩尔折射率: 89.0306 cm^3
• 极化性: 33.93727 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 2.71
• LOG S: -4.15
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5