N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-1-benzothiophene-5-carboxamide

• ChemBase编号: 821465
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc2c(scc2)cc1)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)ccs2)Cc1nccn1C
• InChI: InChI=1S/C17H19N3OS/c1-3-8-20(12-16-18-7-9-19(16)2)17(21)14-4-5-15-13(11-14)6-10-22-15/h4-7,9-11H,3,8,12H2,1-2H3
• InChIKey: NFDDDZWYCLONAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-1-benzothiophene-5-carboxamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-propyl-1-benzothiophene-5-carboxamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propyl-1-benzothiophene-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3808591
• LogD (pH = 7.4): 2.9117785
• Log P: 2.929439
• 摩尔折射率: 89.3336 cm^3
• 极化性: 34.857384 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.45
• LOG S: -4.43
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5