1-(4-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 835089
• 分子式: C20H34N4O4S
• 平均质量: 426.57336
• 单一同位素质量: 426.23007659
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN1CCN(C(=O)C)CCC1)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H34N4O4S/c1-17(25)23-10-5-9-22(12-13-23)16-18-15-21-20(24(18)11-6-14-28-2)29(26,27)19-7-3-4-8-19/h15,19H,3-14,16H2,1-2H3
• InChIKey: GTQNORMPVGOYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.20185913
• LogD (pH = 7.4): 0.26951206
• Log P: 0.27044648
• 摩尔折射率: 113.1494 cm^3
• 极化性: 44.538555 Å^3
• 极化表面积: 84.74 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: 7
• 质子供体: 0
• Log P: 0.35
• LOG S: 0.44
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 7