N-ethyl-4,5-dimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 631966
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(sc(c(c1)C)C)C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC
• Canonical SMILES: CCN(C(=O)c1sc(c(c1)C)C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C19H23N3OS/c1-5-22(19(23)17-11-13(3)14(4)24-17)9-8-18-20-15-7-6-12(2)10-16(15)21-18/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,21)
• InChIKey: PIBVKVGAZFWXDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4,5-dimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-4,5-dimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]thiophene-2-carboxamide
• 别名: N-ethyl-4,5-dimethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.075916
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.094534
• LogD (pH = 7.4): 4.524376
• Log P: 4.5345416
• 摩尔折射率: 99.2565 cm^3
• 极化性: 38.384933 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.0
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5