3-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5-methoxybenzoic acid

• ChemBase编号: 534255
• 分子式: C19H18FNO4
• 平均质量: 343.3489232
• 单一同位素质量: 343.12198628
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OC)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C19H18FNO4/c1-11-17-10-15(20)4-3-12(17)5-6-21(11)18(22)13-7-14(19(23)24)9-16(8-13)25-2/h3-4,7-11H,5-6H2,1-2H3,(H,23,24)
• InChIKey: WKWPKJDFDKRXSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-5-methoxybenzoic acid
• IUPAC传统名: 3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-methoxybenzoic acid
• 别名: 3-[(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-5-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.6457918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.243619
• LogD (pH = 7.4): -0.23172
• Log P: 3.0947886
• 摩尔折射率: 91.2066 cm^3
• 极化性: 33.94729 Å^3
• 极化表面积: 66.84 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: 3.59
• LOG S: -4.77
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3