4-{[5-(methoxymethyl)thiophen-2-yl]formamido}-N,4-dimethylpentanamide

• ChemBase编号: 418698
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: c1(C(=O)NC(CCC(=O)NC)(C)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)NC(CCC(=O)NC)(C)C
• InChI: InChI=1S/C14H22N2O3S/c1-14(2,8-7-12(17)15-3)16-13(18)11-6-5-10(20-11)9-19-4/h5-6H,7-9H2,1-4H3,(H,15,17)(H,16,18)
• InChIKey: AFRAILKWOCVTMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(methoxymethyl)thiophen-2-yl]formamido}-N,4-dimethylpentanamide
• IUPAC传统名: 4-{[5-(methoxymethyl)thiophen-2-yl]formamido}-N,4-dimethylpentanamide
• 别名: N-[1,1-dimethyl-4-(methylamino)-4-oxobutyl]-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.113663
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.086202
• LogD (pH = 7.4): 1.086202
• Log P: 1.0862021
• 摩尔折射率: 79.5891 cm^3
• 极化性: 30.356861 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.72
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7