N-(1-methoxybutan-2-yl)-N'-(2,4,6-trimethylphenyl)butanediamide

• ChemBase编号: 470268
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(NC(=O)CCC(=O)NC(COC)CC)c(cc(cc1C)C)C
• Canonical SMILES: COCC(NC(=O)CCC(=O)Nc1c(C)cc(cc1C)C)CC
• InChI: InChI=1S/C18H28N2O3/c1-6-15(11-23-5)19-16(21)7-8-17(22)20-18-13(3)9-12(2)10-14(18)4/h9-10,15H,6-8,11H2,1-5H3,(H,19,21)(H,20,22)
• InChIKey: BNTRBQHDMZKYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-N'-(2,4,6-trimethylphenyl)butanediamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-N'-(2,4,6-trimethylphenyl)succinamide
• 别名: N-mesityl-N'-[1-(methoxymethyl)propyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.836035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8849385
• LogD (pH = 7.4): 2.8849385
• Log P: 2.8849385
• 摩尔折射率: 93.6431 cm^3
• 极化性: 35.294983 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.09
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8