3-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 830038
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c1(C(=O)NCc2c(Oc3c(C)cccc3)nccc2)c(cco1)C
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNC(=O)c1occc1C
• InChI: InChI=1S/C19H18N2O3/c1-13-6-3-4-8-16(13)24-19-15(7-5-10-20-19)12-21-18(22)17-14(2)9-11-23-17/h3-11H,12H2,1-2H3,(H,21,22)
• InChIKey: QQBXFJPHZKIKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}furan-2-carboxamide
• 别名: 3-methyl-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.40222
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.736132
• LogD (pH = 7.4): 3.736196
• Log P: 3.736197
• 摩尔折射率: 91.5164 cm^3
• 极化性: 34.42721 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 3.29
• LOG S: -4.36
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5