N-methyl-5-(oxolan-2-yl)-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 358379
• 分子式: C15H17NO2S2
• 平均质量: 307.43098
• 单一同位素质量: 307.07007079
• SMILES: c1(sc(cc1)C1OCCC1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCO1)Cc1cscc1
• InChI: InChI=1S/C15H17NO2S2/c1-16(9-11-6-8-19-10-11)15(17)14-5-4-13(20-14)12-3-2-7-18-12/h4-6,8,10,12H,2-3,7,9H2,1H3
• InChIKey: RUHQEWRLHXIULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(oxolan-2-yl)-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-5-(oxolan-2-yl)-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide
• 别名: N-methyl-5-(tetrahydrofuran-2-yl)-N-(3-thienylmethyl)thiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1628153
• LogD (pH = 7.4): 3.1628153
• Log P: 3.1628153
• 摩尔折射率: 82.1005 cm^3
• 极化性: 31.120253 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.29
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4