(1-benzothiophen-2-ylmethyl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 338658
• 分子式: C19H25N3O3S2
• 平均质量: 407.5501
• 单一同位素质量: 407.13373368
• SMILES: c1(n(c(cn1)CN(Cc1sc2c(c1)cccc2)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C19H25N3O3S2/c1-4-27(23,24)19-20-12-16(22(19)9-10-25-3)13-21(2)14-17-11-15-7-5-6-8-18(15)26-17/h5-8,11-12H,4,9-10,13-14H2,1-3H3
• InChIKey: WTPHQCVRRCZFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl})methylamine
• 别名: (1-benzothien-2-ylmethyl){[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9487052
• LogD (pH = 7.4): 2.637293
• Log P: 2.6593673
• 摩尔折射率: 109.2525 cm^3
• 极化性: 43.922585 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -1.79
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7