3-methoxy-5-methyl-N-[4-(methylamino)butyl]thiophene-2-carboxamide

• ChemBase编号: 740667
• 分子式: C12H20N2O2S
• 平均质量: 256.3644
• 单一同位素质量: 256.12454889
• SMILES: c1(c(cc(s1)C)OC)C(=O)NCCCCNC
• Canonical SMILES: CNCCCCNC(=O)c1sc(cc1OC)C
• InChI: InChI=1S/C12H20N2O2S/c1-9-8-10(16-3)11(17-9)12(15)14-7-5-4-6-13-2/h8,13H,4-7H2,1-3H3,(H,14,15)
• InChIKey: GNSXCSRLOIXXSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5669752
• LogD (pH = 7.4): -1.0359918
• Log P: 1.6615521
• 摩尔折射率: 70.6769 cm^3
• 极化性: 26.858 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 1.16
• LOG S: -2.06
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7