N-[(2-methylphenyl)(pyridin-4-yl)methyl]-N'-phenylethanediamide

• ChemBase编号: 697244
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: N(C(=O)C(=O)Nc1ccccc1)C(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(C(=O)NC(c1ccccc1C)c1ccncc1)Nc1ccccc1
• InChI: InChI=1S/C21H19N3O2/c1-15-7-5-6-10-18(15)19(16-11-13-22-14-12-16)24-21(26)20(25)23-17-8-3-2-4-9-17/h2-14,19H,1H3,(H,23,25)(H,24,26)
• InChIKey: CJKXTFSCTSCGPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-N'-phenylethanediamide
• IUPAC传统名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-N'-phenylethanediamide
• 别名: N-[(2-methylphenyl)(pyridin-4-yl)methyl]-N'-phenylethanediamide

理论计算性质

JChem

• Acid pKa: 11.141656
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2854664
• LogD (pH = 7.4): 3.39011
• Log P: 3.391746
• 摩尔折射率: 101.2145 cm^3
• 极化性: 38.305523 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -2.92
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5