{[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 514718
• 分子式: C19H30N4O3S
• 平均质量: 394.5315
• 单一同位素质量: 394.20386184
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(Cc1nocc1)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(Cc1nocc1)C
• InChI: InChI=1S/C19H30N4O3S/c1-3-4-11-23-17(15-22(2)14-16-10-12-26-21-16)13-20-19(23)27(24,25)18-8-6-5-7-9-18/h10,12-13,18H,3-9,11,14-15H2,1-2H3
• InChIKey: UGTAUCRGOIMXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(methyl)(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]-N-(3-isoxazolylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0460787
• LogD (pH = 7.4): 3.0622368
• Log P: 3.0624466
• 摩尔折射率: 106.0608 cm^3
• 极化性: 41.554546 Å^3
• 极化表面积: 81.23 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: 7
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.38
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 7