2-(3-fluoro-4-hydroxyphenyl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 679512
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)Cc2cc(c(cc2)O)F)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H20FN3O2/c1-12-4-6-15-16(9-12)23-20(22-15)17-3-2-8-24(17)19(26)11-13-5-7-18(25)14(21)10-13/h4-7,9-10,17,25H,2-3,8,11H2,1H3,(H,22,23)
• InChIKey: IHBMFVSUJSUTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 8.406887
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1427784
• LogD (pH = 7.4): 3.2626266
• Log P: 3.305613
• 摩尔折射率: 96.3561 cm^3
• 极化性: 37.779366 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.54
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3