N-methyl-N'-(4-methylphenyl)-N-[2-(oxan-4-yl)ethyl]propanediamide

• ChemBase编号: 842526
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)CC(=O)Nc1ccc(cc1)C)CCC1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-14-3-5-16(6-4-14)19-17(21)13-18(22)20(2)10-7-15-8-11-23-12-9-15/h3-6,15H,7-13H2,1-2H3,(H,19,21)
• InChIKey: YCCQQHRIQXQJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(4-methylphenyl)-N-[2-(oxan-4-yl)ethyl]propanediamide
• IUPAC传统名: N-methyl-N'-(4-methylphenyl)-N-[2-(oxan-4-yl)ethyl]propanediamide
• 别名: N-methyl-N'-(4-methylphenyl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.176579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0454173
• LogD (pH = 7.4): 2.0454166
• Log P: 2.0454173
• 摩尔折射率: 91.8934 cm^3
• 极化性: 34.721527 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.16
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6