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

• ChemBase编号: 396002
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C1CCOC1)C)CCC(C)C
• Canonical SMILES: CC(CCn1c(cnc1S(=O)(=O)C(C)C)CN(C1CCOC1)C)C
• InChI: InChI=1S/C17H31N3O3S/c1-13(2)6-8-20-16(11-19(5)15-7-9-23-12-15)10-18-17(20)24(21,22)14(3)4/h10,13-15H,6-9,11-12H2,1-5H3
• InChIKey: FZCRHNZIOCLFGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.630353
• LogD (pH = 7.4): 2.0453575
• Log P: 2.0543141
• 摩尔折射率: 96.8403 cm^3
• 极化性: 38.500565 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -0.09
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6