3-[N-benzyl-1-(3-methoxy-5-methylthiophen-2-yl)formamido]propanamide

• ChemBase编号: 543816
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(C(=O)N(CCC(=O)N)Cc2ccccc2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N(Cc1ccccc1)CCC(=O)N)C
• InChI: InChI=1S/C17H20N2O3S/c1-12-10-14(22-2)16(23-12)17(21)19(9-8-15(18)20)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3,(H2,18,20)
• InChIKey: ZEYPHRFIWFPAJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-benzyl-1-(3-methoxy-5-methylthiophen-2-yl)formamido]propanamide
• IUPAC传统名: 3-[N-benzyl-1-(3-methoxy-5-methylthiophen-2-yl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-benzyl-3-methoxy-5-methylthiophene-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.946295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3048358
• LogD (pH = 7.4): 2.3048358
• Log P: 2.3048358
• 摩尔折射率: 90.558 cm^3
• 极化性: 34.296352 Å^3
• 极化表面积: 72.63 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: 1
• Log P: 2.26
• LOG S: -3.55
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 7