N-methyl-N'-(4-methylphenyl)-N-(oxan-2-ylmethyl)propanediamide

• ChemBase编号: 375196
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(CC(=O)Nc1ccc(cc1)C)N(CC1OCCCC1)C
• Canonical SMILES: O=C(CC(=O)N(CC1CCCCO1)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H24N2O3/c1-13-6-8-14(9-7-13)18-16(20)11-17(21)19(2)12-15-5-3-4-10-22-15/h6-9,15H,3-5,10-12H2,1-2H3,(H,18,20)
• InChIKey: MWOMWUDHGBGZDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.169057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1201732
• LogD (pH = 7.4): 2.1201725
• Log P: 2.1201732
• 摩尔折射率: 86.7776 cm^3
• 极化性: 32.882656 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.29
• LOG S: -2.52
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5