N'-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-N-(propan-2-yl)ethanediamide

• ChemBase编号: 762100
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C(=O)(C(=O)NCc1c(Oc2c(OC)cccc2)nccc1)NC(C)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C(=O)NC(C)C
• InChI: InChI=1S/C18H21N3O4/c1-12(2)21-17(23)16(22)20-11-13-7-6-10-19-18(13)25-15-9-5-4-8-14(15)24-3/h4-10,12H,11H2,1-3H3,(H,20,22)(H,21,23)
• InChIKey: CEHDTJLIDNHTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-N-(propan-2-yl)ethanediamide
• IUPAC传统名: N-isopropyl-N'-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}ethanediamide
• 别名: N-isopropyl-N'-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 11.775252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7869155
• LogD (pH = 7.4): 1.7869555
• Log P: 1.7869724
• 摩尔折射率: 92.517 cm^3
• 极化性: 35.763836 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.22
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7