1-cyano-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 535886
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: C1(C(=O)NCc2c(Oc3c(cccc3C)C)nccc2)(CC1)C#N
• Canonical SMILES: N#CC1(CC1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H19N3O2/c1-13-5-3-6-14(2)16(13)24-17-15(7-4-10-21-17)11-22-18(23)19(12-20)8-9-19/h3-7,10H,8-9,11H2,1-2H3,(H,22,23)
• InChIKey: FKKRPPDOJBQRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyano-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-cyano-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-cyano-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.326356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4071054
• LogD (pH = 7.4): 3.402698
• Log P: 3.407228
• 摩尔折射率: 91.0517 cm^3
• 极化性: 34.658947 Å^3
• 极化表面积: 75.01 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: 1.2
• LOG S: -2.83
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5