3-[1-(5-acetylthiophen-2-yl)-N-methylformamido]-N-methylpropanamide

• ChemBase编号: 735218
• 分子式: C12H16N2O3S
• 平均质量: 268.33204
• 单一同位素质量: 268.08816338
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C12H16N2O3S/c1-8(15)9-4-5-10(18-9)12(17)14(3)7-6-11(16)13-2/h4-5H,6-7H2,1-3H3,(H,13,16)
• InChIKey: AWZHGBLFTZWTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetylthiophen-2-yl)-N-methylformamido]-N-methylpropanamide
• IUPAC传统名: 3-[1-(5-acetylthiophen-2-yl)-N-methylformamido]-N-methylpropanamide
• 别名: 5-acetyl-N-methyl-N-[3-(methylamino)-3-oxopropyl]thiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.451592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0059360275
• LogD (pH = 7.4): 0.005936013
• Log P: 0.00593605
• 摩尔折射率: 69.5095 cm^3
• 极化性: 26.089743 Å^3
• 极化表面积: 66.48 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: -0.57
• LOG S: -1.98
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5