2,2-dimethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiomorpholin-3-one

• ChemBase编号: 857151
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1C(C(=O)N2CCN(c3c(C)cccc3)CCC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H27N3O2S/c1-14-7-4-5-8-16(14)21-9-6-10-22(12-11-21)17(23)15-13-25-19(2,3)18(24)20-15/h4-5,7-8,15H,6,9-13H2,1-3H3,(H,20,24)
• InChIKey: JCDKOSNSQPTCNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiomorpholin-3-one
• IUPAC传统名: 2,2-dimethyl-5-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]thiomorpholin-3-one
• 别名: 2,2-dimethyl-5-{[4-(2-methylphenyl)-1,4-diazepan-1-yl]carbonyl}-3-thiomorpholinone

理论计算性质

JChem

• Acid pKa: 11.408869
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.892339
• LogD (pH = 7.4): 2.0173619
• Log P: 2.019252
• 摩尔折射率: 103.1849 cm^3
• 极化性: 39.360855 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.03
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2