{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 751128
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1oc(cc1)C)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H33N3O3S/c1-17-8-11-21(28-17)15-24(2)14-20-12-23-22(29(26,27)16-19-9-10-19)25(20)13-18-6-4-3-5-7-18/h8,11-12,18-19H,3-7,9-10,13-16H2,1-2H3
• InChIKey: KYIWHSVLTDKQGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2658682
• LogD (pH = 7.4): 3.49194
• Log P: 3.4957392
• 摩尔折射率: 115.5638 cm^3
• 极化性: 45.29599 Å^3
• 极化表面积: 68.34 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: 4.64
• LOG S: -3.05
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 9