(2-methoxyethyl)(methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 442959
• 分子式: C16H31N3O3S
• 平均质量: 345.50064
• 单一同位素质量: 345.20861287
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCOC)C)CCC(C)C
• Canonical SMILES: COCCN(Cc1cnc(n1CCC(C)C)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C16H31N3O3S/c1-13(2)7-8-19-15(12-18(5)9-10-22-6)11-17-16(19)23(20,21)14(3)4/h11,13-14H,7-10,12H2,1-6H3
• InChIKey: RZUAEFMFJAPQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl){[1-(3-methylbutyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)(methyl){[3-(3-methylbutyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.668354
• LogD (pH = 7.4): 2.0966964
• Log P: 2.1061122
• 摩尔折射率: 94.2737 cm^3
• 极化性: 37.385517 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -0.25
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7