methyl 1-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)cyclopropane-1-carboxylate

• ChemBase编号: 414056
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2c(cccc2C)C)nccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H22N2O4/c1-13-6-4-7-14(2)16(13)26-17-15(8-5-11-21-17)12-22-18(23)20(9-10-20)19(24)25-3/h4-8,11H,9-10,12H2,1-3H3,(H,22,23)
• InChIKey: AOXVOSVKGGCGKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}carbamoyl)cyclopropane-1-carboxylate
• 别名: methyl 1-[({[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}amino)carbonyl]cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 14.789087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4951084
• LogD (pH = 7.4): 3.4951723
• Log P: 3.4951732
• 摩尔折射率: 96.8415 cm^3
• 极化性: 37.43502 Å^3
• 极化表面积: 77.52 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: 1
• Log P: 1.83
• LOG S: -3.35
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 7