4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 611219
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c([nH]c2c1cccc2)CNC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21FN4O/c21-15-7-5-14(6-8-15)9-10-25-13-16(11-20(25)26)22-12-19-23-17-3-1-2-4-18(17)24-19/h1-8,16,22H,9-13H2,(H,23,24)
• InChIKey: YNTDJYLYRIZKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
• 别名: 4-[(1H-benzimidazol-2-ylmethyl)amino]-1-[2-(4-fluorophenyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.485308
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.60518706
• LogD (pH = 7.4): 2.0815415
• Log P: 2.2905033
• 摩尔折射率: 97.2283 cm^3
• 极化性: 38.78074 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.55
• LOG S: -3.22
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6