3-methoxy-5-methyl-N-[4-(pyrrolidin-1-yl)butyl]thiophene-2-carboxamide

• ChemBase编号: 600354
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCCCCN1CCCC1
• Canonical SMILES: COc1cc(sc1C(=O)NCCCCN1CCCC1)C
• InChI: InChI=1S/C15H24N2O2S/c1-12-11-13(19-2)14(20-12)15(18)16-7-3-4-8-17-9-5-6-10-17/h11H,3-10H2,1-2H3,(H,16,18)
• InChIKey: RQPPBWJZJBRNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-5-methyl-N-[4-(pyrrolidin-1-yl)butyl]thiophene-2-carboxamide
• IUPAC传统名: 3-methoxy-5-methyl-N-[4-(pyrrolidin-1-yl)butyl]thiophene-2-carboxamide
• 别名: 3-methoxy-5-methyl-N-(4-pyrrolidin-1-ylbutyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.15934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9912535
• LogD (pH = 7.4): 0.05183618
• Log P: 2.4503975
• 摩尔折射率: 83.5126 cm^3
• 极化性: 31.645067 Å^3
• 极化表面积: 41.57 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: 2.35
• LOG S: -3.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7