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

• ChemBase编号: 490518
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN1OCCC1)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN1CCCO1
• InChI: InChI=1S/C16H27N3O3S/c1-2-3-9-19-15(12-18-8-5-10-22-18)11-17-16(19)23(20,21)13-14-6-4-7-14/h11,14H,2-10,12-13H2,1H3
• InChIKey: GBENMSFPNDGZMY-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-oxazolidine
• IUPAC传统名: 2-[(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl]-1,2-oxazolidine
• 别名: 2-({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)isoxazolidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6671419
• LogD (pH = 7.4): 1.6671423
• Log P: 1.6671423
• 摩尔折射率: 89.9888 cm^3
• 极化性: 35.943268 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: 3.21
• LOG S: -1.4
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6