2-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

• ChemBase编号: 848019
• 分子式: C18H31N3O4S
• 平均质量: 385.52144
• 单一同位素质量: 385.20352749
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1OCCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCCCO1
• InChI: InChI=1S/C18H31N3O4S/c1-24-12-10-21-17(14-20-9-5-6-11-25-20)13-19-18(21)26(22,23)15-16-7-3-2-4-8-16/h13,16H,2-12,14-15H2,1H3
• InChIKey: JXMCZNSBDONENA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
• IUPAC传统名: 2-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-1,2-oxazinane
• 别名: 2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7027674
• LogD (pH = 7.4): 1.7027677
• Log P: 1.7027677
• 摩尔折射率: 101.0053 cm^3
• 极化性: 40.331856 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -0.84
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7