N,N-dimethyl-N'-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}butanediamide

• ChemBase编号: 699598
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(CNC(=O)CCC(=O)N(C)C)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1C)CCC(=O)N(C)C
• InChI: InChI=1S/C19H23N3O3/c1-14-7-4-5-9-16(14)25-19-15(8-6-12-20-19)13-21-17(23)10-11-18(24)22(2)3/h4-9,12H,10-11,13H2,1-3H3,(H,21,23)
• InChIKey: GNMDSGQHHRBYKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-N'-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}butanediamide
• IUPAC传统名: N,N-dimethyl-N'-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}succinamide
• 别名: N,N-dimethyl-N'-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 15.158549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7735616
• LogD (pH = 7.4): 1.773626
• Log P: 1.7736268
• 摩尔折射率: 95.9227 cm^3
• 极化性: 36.8328 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.17
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7