[(3-chloro-1-benzothiophen-2-yl)methyl]({[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 501418
• 分子式: C19H24ClN3O2S2
• 平均质量: 425.99576
• 单一同位素质量: 425.0998467
• SMILES: c1(n(c(cn1)CN(Cc1c(c2c(s1)cccc2)Cl)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN(Cc1sc2c(c1Cl)cccc2)C)C
• InChI: InChI=1S/C19H24ClN3O2S2/c1-13(2)10-23-14(9-21-19(23)27(4,24)25)11-22(3)12-17-18(20)15-7-5-6-8-16(15)26-17/h5-9,13H,10-12H2,1-4H3
• InChIKey: ZUSNZEHZSFJBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-1-benzothiophen-2-yl)methyl]({[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(3-chloro-1-benzothiophen-2-yl)methyl]({[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl})methylamine
• 别名: 1-(3-chloro-1-benzothien-2-yl)-N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8688977
• LogD (pH = 7.4): 4.0429544
• Log P: 4.0456934
• 摩尔折射率: 112.0924 cm^3
• 极化性: 45.12689 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -2.01
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5