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

• ChemBase编号: 427095
• 分子式: C17H29N3O4S
• 平均质量: 371.49486
• 单一同位素质量: 371.18787742
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1OCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCCO1
• InChI: InChI=1S/C17H29N3O4S/c1-23-11-9-20-16(13-19-8-5-10-24-19)12-18-17(20)25(21,22)14-15-6-3-2-4-7-15/h12,15H,2-11,13-14H2,1H3
• InChIKey: IYSWGZVXGRNXPO-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-oxazolidine
• IUPAC传统名: 2-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-1,2-oxazolidine
• 别名: 2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}isoxazolidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1854048
• LogD (pH = 7.4): 1.1854051
• Log P: 1.1854051
• 摩尔折射率: 96.3607 cm^3
• 极化性: 38.49823 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: 2.52
• LOG S: -0.74
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7