N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 794392
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: c1(c(CNC(=O)C2CNCC2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: O=C(C1CNCC1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H17F2N3O2/c18-14-4-3-13(8-15(14)19)24-17-12(2-1-6-21-17)10-22-16(23)11-5-7-20-9-11/h1-4,6,8,11,20H,5,7,9-10H2,(H,22,23)
• InChIKey: BPQOBMDJDNIUFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.587389
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3393407
• LogD (pH = 7.4): -0.9699878
• Log P: 1.8952537
• 摩尔折射率: 84.482 cm^3
• 极化性: 32.209797 Å^3
• 极化表面积: 63.25 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: 1.11
• LOG S: -2.58
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5