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

• ChemBase编号: 530954
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c(CNC(=O)C2CC=CCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1CCC=CC1
• InChI: InChI=1S/C20H22N2O3/c1-24-17-11-5-6-12-18(17)25-20-16(10-7-13-21-20)14-22-19(23)15-8-3-2-4-9-15/h2-3,5-7,10-13,15H,4,8-9,14H2,1H3,(H,22,23)
• InChIKey: NPYHCBGATHLKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclohex-3-ene-1-carboxamide
• 别名: N-{[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.961649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3887856
• LogD (pH = 7.4): 3.3888416
• Log P: 3.3888423
• 摩尔折射率: 97.1546 cm^3
• 极化性: 37.244926 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: 2.67
• LOG S: -4.17
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5