{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)(3-methylbutyl)amine

• ChemBase编号: 833320
• 分子式: C19H35N3O3S
• 平均质量: 385.5645
• 单一同位素质量: 385.239913
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(CCC(C)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(CCC(C)C)C
• InChI: InChI=1S/C19H35N3O3S/c1-16(2)10-12-21(3)15-17-14-20-19(22(17)11-7-13-25-4)26(23,24)18-8-5-6-9-18/h14,16,18H,5-13,15H2,1-4H3
• InChIKey: XPFRPUKEWOFSKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)(3-methylbutyl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)(3-methylbutyl)amine
• 别名: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N,3-dimethyl-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5758064
• LogD (pH = 7.4): 2.6773329
• Log P: 2.747391
• 摩尔折射率: 106.3849 cm^3
• 极化性: 42.17651 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -1.57
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 9