{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase编号: 558530
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(C(c1nocc1)C)C)CC1CCCCC1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H32N4O3S/c1-16(20-10-11-28-23-20)24(2)14-19-12-22-21(29(26,27)15-18-8-9-18)25(19)13-17-6-4-3-5-7-17/h10-12,16-18H,3-9,13-15H2,1-2H3
• InChIKey: QAOGZVYAGFGLGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: ({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)[1-(3-isoxazolyl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2212386
• LogD (pH = 7.4): 3.250329
• Log P: 3.2507126
• 摩尔折射率: 113.4369 cm^3
• 极化性: 44.50568 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: 3.25
• LOG S: -1.91
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 9