1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methanesulfonyl-1,4-diazepane

• ChemBase编号: 859074
• 分子式: C17H22ClN3O3S
• 平均质量: 383.89288
• 单一同位素质量: 383.10704026
• SMILES: c1(nc(c(o1)C)CN1CCN(S(=O)(=O)C)CCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCN(CC1)S(=O)(=O)C)c1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O3S/c1-13-16(19-17(24-13)14-6-3-4-7-15(14)18)12-20-8-5-9-21(11-10-20)25(2,22)23/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: PZUSNLRBOCWFNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methanesulfonyl-1,4-diazepane
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methanesulfonyl-1,4-diazepane
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(methylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4522878
• LogD (pH = 7.4): 1.3547593
• Log P: 1.3953946
• 摩尔折射率: 108.6317 cm^3
• 极化性: 39.261673 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.02
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3