{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 789248
• 分子式: C23H39N3O3S
• 平均质量: 437.63906
• 单一同位素质量: 437.27121312
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCC1CCOCC1)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)CCC1CCOCC1
• InChI: InChI=1S/C23H39N3O3S/c1-25(12-9-19-10-13-29-14-11-19)17-22-15-24-23(30(27,28)18-21-7-8-21)26(22)16-20-5-3-2-4-6-20/h15,19-21H,2-14,16-18H2,1H3
• InChIKey: FMOFYHLWQXABNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1281383
• LogD (pH = 7.4): 3.2297797
• Log P: 3.2998598
• 摩尔折射率: 121.3821 cm^3
• 极化性: 48.08351 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.98
• LOG S: -2.62
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 10