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

• ChemBase编号: 621712
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: C1(CC1)(C(=O)NCc1c(Oc2c(OC)cccc2)nccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)NCc1cccnc1Oc1ccccc1OC
• InChI: InChI=1S/C19H20N2O5/c1-24-14-7-3-4-8-15(14)26-16-13(6-5-11-20-16)12-21-17(22)19(9-10-19)18(23)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,21,22)
• InChIKey: NNFDXBCNNBVMJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3106024
• LogD (pH = 7.4): 2.3106582
• Log P: 2.3106592
• 摩尔折射率: 93.2223 cm^3
• 极化性: 36.448288 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.78
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 8