2-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane

• ChemBase编号: 403374
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1OCCCC1)CC1OCCC1
• Canonical SMILES: O=S(=O)(c1ncc(n1CC1CCCO1)CN1CCCCO1)CC1CC1
• InChI: InChI=1S/C17H27N3O4S/c21-25(22,13-14-5-6-14)17-18-10-15(11-19-7-1-2-9-24-19)20(17)12-16-4-3-8-23-16/h10,14,16H,1-9,11-13H2
• InChIKey: LEOGCUZJOZWQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
• IUPAC传统名: 2-{[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}-1,2-oxazinane
• 别名: 2-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-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): 0.83462596
• LogD (pH = 7.4): 0.8346263
• Log P: 0.8346263
• 摩尔折射率: 94.4135 cm^3
• 极化性: 37.781803 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -0.7
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7