{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 552357
• 分子式: C20H37N3O4S
• 平均质量: 415.59048
• 单一同位素质量: 415.25047768
• SMILES: c1(n(c(cn1)CN(CC1OCCOC1)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(CC1COCCO1)C
• InChI: InChI=1S/C20H37N3O4S/c1-5-6-9-23-18(14-22(4)15-19-16-26-10-11-27-19)13-21-20(23)28(24,25)12-7-8-17(2)3/h13,17,19H,5-12,14-16H2,1-4H3
• InChIKey: YMOHHKRRYIOWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(1,4-dioxan-2-ylmethyl)methylamine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)(1,4-dioxan-2-ylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4495156
• LogD (pH = 7.4): 2.7838054
• Log P: 2.7902744
• 摩尔折射率: 112.4086 cm^3
• 极化性: 44.723465 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.44
• LOG S: -0.89
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9