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

• ChemBase编号: 507308
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(C1C(=O)NCc1c(Oc2c(OC)cccc2)nccc1)(C)C)(C)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C21H26N2O3/c1-20(2)17(21(20,3)4)18(24)23-13-14-9-8-12-22-19(14)26-16-11-7-6-10-15(16)25-5/h6-12,17H,13H2,1-5H3,(H,23,24)
• InChIKey: VHQUTCYOWWIUBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5911336
• LogD (pH = 7.4): 3.5911899
• Log P: 3.5911906
• 摩尔折射率: 100.2824 cm^3
• 极化性: 39.327915 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 6