N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methoxypyrimidine-5-carboxamide

• ChemBase编号: 638361
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)OC)C1)CCc1ccc(F)cc1
• Canonical SMILES: COc1ncc(cn1)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN4O3/c1-26-18-20-9-13(10-21-18)17(25)22-15-8-16(24)23(11-15)7-6-12-2-4-14(19)5-3-12/h2-5,9-10,15H,6-8,11H2,1H3,(H,22,25)
• InChIKey: JGZBFRUOBILCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methoxypyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methoxypyrimidine-5-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methoxypyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.312574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0446502
• LogD (pH = 7.4): 1.0446501
• Log P: 1.0446506
• 摩尔折射率: 92.7914 cm^3
• 极化性: 34.784935 Å^3

Provided by Chembridge

• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.56