N-[2-(2-methyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide

• ChemBase编号: 678059
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N(CC(=O)N1CCC(=O)NCC1C)c1ccc(cc1)C)C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)CN(S(=O)(=O)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H23N3O4S/c1-12-4-6-14(7-5-12)19(24(3,22)23)11-16(21)18-9-8-15(20)17-10-13(18)2/h4-7,13H,8-11H2,1-3H3,(H,17,20)
• InChIKey: GXUMKJFFFNZWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
• IUPAC传统名: N-[2-(2-methyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide
• 别名: N-[2-(2-methyl-5-oxo-1,4-diazepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.972977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42134517
• LogD (pH = 7.4): -0.42134523
• Log P: -0.42134514
• 摩尔折射率: 90.332 cm^3
• 极化性: 35.720654 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.93
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3