methyl 2-{N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]acetamido}acetate

• ChemBase编号: 627045
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(N(CC(=O)N(CC(=O)OC)C)c1cc(ccc1)C)C
• Canonical SMILES: COC(=O)CN(C(=O)CN(S(=O)(=O)C)c1cccc(c1)C)C
• InChI: InChI=1S/C14H20N2O5S/c1-11-6-5-7-12(8-11)16(22(4,19)20)9-13(17)15(2)10-14(18)21-3/h5-8H,9-10H2,1-4H3
• InChIKey: HUQUMCFHYYYOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]acetamido}acetate
• IUPAC传统名: methyl 2-{N-methyl-2-[N-(3-methylphenyl)methanesulfonamido]acetamido}acetate
• 别名: methyl (methyl{[(3-methylphenyl)(methylsulfonyl)amino]acetyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 14.819243
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17424735
• LogD (pH = 7.4): -0.17424737
• Log P: -0.17424735
• 摩尔折射率: 81.233 cm^3
• 极化性: 32.352413 Å^3
• 极化表面积: 83.99 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: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.07
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6