2-(3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 464958
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2cc(OCC(=O)N)ccc2)CCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H21FN4O2/c21-14-6-7-16-17(10-14)24-20(23-16)18-5-2-8-25(18)11-13-3-1-4-15(9-13)27-12-19(22)26/h1,3-4,6-7,9-10,18H,2,5,8,11-12H2,(H2,22,26)(H,23,24)
• InChIKey: UFUMFLAUBKCBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.477231
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63693005
• LogD (pH = 7.4): 2.0841215
• Log P: 2.2723656
• 摩尔折射率: 99.3235 cm^3
• 极化性: 39.45598 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.49
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 6