2-[N-(3-methylphenyl)methanesulfonamido]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

• ChemBase编号: 635494
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N(CC(=O)NCCCN1C(=O)CCC1)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)NCCCN1CCCC1=O
• InChI: InChI=1S/C17H25N3O4S/c1-14-6-3-7-15(12-14)20(25(2,23)24)13-16(21)18-9-5-11-19-10-4-8-17(19)22/h3,6-7,12H,4-5,8-11,13H2,1-2H3,(H,18,21)
• InChIKey: YRWFDYCMHOIHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: 2-[(3-methylphenyl)(methylsulfonyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.827323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4892993
• LogD (pH = 7.4): -0.48929924
• Log P: -0.48929924
• 摩尔折射率: 95.5336 cm^3
• 极化性: 37.553078 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.84
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 7