2-(2H-1,3-benzodioxol-5-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 639345
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)Cc2cc3c(OCO3)cc2)cccn1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C23H22N2O4/c1-15-5-3-6-16(2)22(15)29-23-18(7-4-10-24-23)13-25-21(26)12-17-8-9-19-20(11-17)28-14-27-19/h3-11H,12-14H2,1-2H3,(H,25,26)
• InChIKey: UKZFGGMWKXUDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-{[2-(2,6-dimethylphenoxy)-3-pyridinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.815574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2792845
• LogD (pH = 7.4): 4.2793484
• Log P: 4.2793493
• 摩尔折射率: 108.9438 cm^3
• 极化性: 42.076008 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -4.72
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 6