2-[N-(3-methylphenyl)methanesulfonamido]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]acetamide

• ChemBase编号: 374002
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(N(CC(=O)NCCN1C(=O)NCC1)c1cc(ccc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)C)NCCN1CCNC1=O
• InChI: InChI=1S/C15H22N4O4S/c1-12-4-3-5-13(10-12)19(24(2,22)23)11-14(20)16-6-8-18-9-7-17-15(18)21/h3-5,10H,6-9,11H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: HLBOPSYMDHNQFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.153154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0576564
• LogD (pH = 7.4): -1.057657
• Log P: -1.0576563
• 摩尔折射率: 89.3773 cm^3
• 极化性: 35.047993 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.24
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6