2-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]-1,2-oxazinane

• ChemBase编号: 478075
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1OCCCC1)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCCCO1
• InChI: InChI=1S/C17H29N3O3S/c1-2-3-10-20-16(13-19-9-4-5-11-23-19)12-18-17(20)24(21,22)14-15-7-6-8-15/h12,15H,2-11,13-14H2,1H3
• InChIKey: CIDSDLQIZFHOLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl]-1,2-oxazinane
• IUPAC传统名: 2-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]-1,2-oxazinane
• 别名: 2-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1845045
• LogD (pH = 7.4): 2.184505
• Log P: 2.184505
• 摩尔折射率: 94.6334 cm^3
• 极化性: 37.77893 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -1.52
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6