N-(2,5-dimethylphenyl)-N'-methyl-N'-(oxan-2-ylmethyl)propanediamide

• ChemBase编号: 693985
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(CC(=O)Nc1c(ccc(c1)C)C)N(CC1OCCCC1)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C18H26N2O3/c1-13-7-8-14(2)16(10-13)19-17(21)11-18(22)20(3)12-15-6-4-5-9-23-15/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,19,21)
• InChIKey: VVEVBRVFVSGKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-N'-methyl-N'-(oxan-2-ylmethyl)propanediamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-N'-methyl-N'-(oxan-2-ylmethyl)propanediamide
• 别名: N'-(2,5-dimethylphenyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.142802
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6335945
• LogD (pH = 7.4): 2.6335938
• Log P: 2.6335945
• 摩尔折射率: 91.8188 cm^3
• 极化性: 34.64578 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: 2.38
• LOG S: -3.55
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5