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

• ChemBase编号: 827752
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(c(CNC(=O)c2[nH]ccc2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H17N3O3/c1-23-15-8-2-3-9-16(15)24-18-13(6-4-11-20-18)12-21-17(22)14-7-5-10-19-14/h2-11,19H,12H2,1H3,(H,21,22)
• InChIKey: DRLGOZFWMYPIMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4912648
• LogD (pH = 7.4): 2.4913206
• Log P: 2.4913216
• 摩尔折射率: 90.1426 cm^3
• 极化性: 34.260426 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.63
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6