N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 695228
• 分子式: C17H16FN3O3
• 平均质量: 329.3256432
• 单一同位素质量: 329.11756961
• SMILES: c1(c(CNC(=O)C2CC(=O)NC2)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C1NCC(C1)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H16FN3O3/c18-13-5-1-2-6-14(13)24-17-11(4-3-7-19-17)9-21-16(23)12-8-15(22)20-10-12/h1-7,12H,8-10H2,(H,20,22)(H,21,23)
• InChIKey: WLMXTRQJXMZGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.325991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9599688
• LogD (pH = 7.4): 0.96002233
• Log P: 0.96002346
• 摩尔折射率: 84.2891 cm^3
• 极化性: 32.223644 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.31
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5