4-[(2-methoxy-5-methylphenyl)formamido]-N,N-dimethylbutanamide

• ChemBase编号: 661582
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: c1(C(=O)NCCCC(=O)N(C)C)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)NCCCC(=O)N(C)C)C
• InChI: InChI=1S/C15H22N2O3/c1-11-7-8-13(20-4)12(10-11)15(19)16-9-5-6-14(18)17(2)3/h7-8,10H,5-6,9H2,1-4H3,(H,16,19)
• InChIKey: ZDHNIABCQXXQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxy-5-methylphenyl)formamido]-N,N-dimethylbutanamide
• IUPAC传统名: 4-[(2-methoxy-5-methylphenyl)formamido]-N,N-dimethylbutanamide
• 别名: N-[4-(dimethylamino)-4-oxobutyl]-2-methoxy-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.216439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0473789
• LogD (pH = 7.4): 1.047379
• Log P: 1.047379
• 摩尔折射率: 78.6921 cm^3
• 极化性: 29.712725 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: 0.7
• LOG S: -1.83
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6