1-{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 458358
• 分子式: C19H34N4O3S
• 平均质量: 398.56326
• 单一同位素质量: 398.23516197
• SMILES: c1(n(c(cn1)CN1CCC(=O)NCC1)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN1CCNC(=O)CC1
• InChI: InChI=1S/C19H34N4O3S/c1-4-5-10-23-17(15-22-11-8-18(24)20-9-12-22)14-21-19(23)27(25,26)13-6-7-16(2)3/h14,16H,4-13,15H2,1-3H3,(H,20,24)
• InChIKey: JXLWBJBYTQSSBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.733517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8633367
• LogD (pH = 7.4): 1.9548862
• Log P: 1.9561878
• 摩尔折射率: 108.1543 cm^3
• 极化性: 42.705856 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 3.02
• LOG S: -1.29
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7