2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetic acid

• ChemBase编号: 788253
• 分子式: C21H20FN3O4
• 平均质量: 397.3996032
• 单一同位素质量: 397.14378436
• SMILES: c1(=O)n(C2=CCN(C(c3c(ccc(c3)F)OC)C(=O)O)CC2)c2c([nH]1)cccc2
• Canonical SMILES: COc1ccc(cc1C(N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)C(=O)O)F
• InChI: InChI=1S/C21H20FN3O4/c1-29-18-7-6-13(22)12-15(18)19(20(26)27)24-10-8-14(9-11-24)25-17-5-3-2-4-16(17)23-21(25)28/h2-8,12,19H,9-11H2,1H3,(H,23,28)(H,26,27)
• InChIKey: ZCKLDAKUXZLQPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[4-(2-oxo-3H-1,3-benzodiazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.693996
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.557889
• LogD (pH = 7.4): -0.81250817
• Log P: 1.1165518
• 摩尔折射率: 107.0669 cm^3
• 极化性: 39.542294 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -4.65
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 5