N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 629028
• 分子式: C17H13F2N3O2
• 平均质量: 329.3008264
• 单一同位素质量: 329.09758311
• SMILES: c1(c(CNC(=O)c2[nH]ccc2)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H13F2N3O2/c18-12-5-6-15(13(19)9-12)24-17-11(3-1-8-21-17)10-22-16(23)14-4-2-7-20-14/h1-9,20H,10H2,(H,22,23)
• InChIKey: DKPTWGQKTYRLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-pyrrole-2-carboxamide
• 别名: N-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.787984
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9343417
• LogD (pH = 7.4): 2.9343958
• Log P: 2.9343967
• 摩尔折射率: 84.1122 cm^3
• 极化性: 31.153416 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.07
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5