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

• ChemBase编号: 745300
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-3-6-13(2)15(12)25-16-14(7-4-10-21-16)11-22-18(24)19(8-9-19)17(20)23/h3-7,10H,8-9,11H2,1-2H3,(H2,20,23)(H,22,24)
• InChIKey: KNKVDTAHOIPEGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.5422716
• LogD (pH = 7.4): 2.5423355
• Log P: 2.5423365
• 摩尔折射率: 93.8946 cm^3
• 极化性: 36.03315 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.664769
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 1.82
• LOG S: -2.91
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2