5-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-carboxamide

• ChemBase编号: 611365
• 分子式: C14H22N2OS
• 平均质量: 266.40228
• 单一同位素质量: 266.14528433
• SMILES: c1(C(=O)N(CC2N(CCC2)C)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C14H22N2OS/c1-4-13-8-11(10-18-13)14(17)16(3)9-12-6-5-7-15(12)2/h8,10,12H,4-7,9H2,1-3H3
• InChIKey: VPNBBLYJXOIRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-carboxamide
• 别名: 5-ethyl-N-methyl-N-[(1-methyl-2-pyrrolidinyl)methyl]-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.19367078
• LogD (pH = 7.4): 1.5674587
• Log P: 2.6263187
• 摩尔折射率: 76.8462 cm^3
• 极化性: 29.114609 Å^3
• 极化表面积: 23.55 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: 2.55
• LOG S: -1.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3