(1-benzothiophen-5-ylmethyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 757412
• 分子式: C15H17N3S
• 平均质量: 271.38058
• 单一同位素质量: 271.11431856
• SMILES: n1c([nH]cc1C)CN(Cc1cc2c(scc2)cc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccc2c(c1)ccs2
• InChI: InChI=1S/C15H17N3S/c1-11-8-16-15(17-11)10-18(2)9-12-3-4-14-13(7-12)5-6-19-14/h3-8H,9-10H2,1-2H3,(H,16,17)
• InChIKey: HAPWSSDJQPNIKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-5-ylmethyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: (1-benzothiophen-5-ylmethyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: (1-benzothien-5-ylmethyl)methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1999927
• LogD (pH = 7.4): 2.4758008
• Log P: 2.601207
• 摩尔折射率: 79.4267 cm^3
• 极化性: 31.738527 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.1
• LOG S: -2.99
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4