N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-3-methylfuran-2-carboxamide

• ChemBase编号: 509991
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: c1(C(=O)NCc2c(Oc3c(OC)cccc3)nccc2)c(cco1)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1occc1C
• InChI: InChI=1S/C19H18N2O4/c1-13-9-11-24-17(13)18(22)21-12-14-6-5-10-20-19(14)25-16-8-4-3-7-15(16)23-2/h3-11H,12H2,1-2H3,(H,21,22)
• InChIKey: ULDVDRANPANZEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.401267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0650477
• LogD (pH = 7.4): 3.0651035
• Log P: 3.0651042
• 摩尔折射率: 92.9384 cm^3
• 极化性: 35.194725 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.56
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5