{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-methylpropyl)amine

• ChemBase编号: 544404
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CC(C)C)C)CC1OCCC1
• Canonical SMILES: CC(CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)C)C
• InChI: InChI=1S/C18H31N3O3S/c1-14(2)10-20(3)11-16-9-19-18(25(22,23)13-15-6-7-15)21(16)12-17-5-4-8-24-17/h9,14-15,17H,4-8,10-13H2,1-3H3
• InChIKey: PCDZGPABHRFKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)(2-methylpropyl)amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)(2-methylpropyl)amine
• 别名: N-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-N,2-dimethyl-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.71269053
• LogD (pH = 7.4): 1.9564911
• Log P: 2.060067
• 摩尔折射率: 99.6645 cm^3
• 极化性: 39.615566 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -0.98
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8