2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide

• ChemBase编号: 567312
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cc(C)cc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H19N3O5S/c1-10-4-5-12-11(8-10)17(14(19)22-12)9-13(18)15-6-7-16(2)23(3,20)21/h4-5,8H,6-7,9H2,1-3H3,(H,15,18)
• InChIKey: UESGBYTVWIGBCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• IUPAC传统名: 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(N-methylmethanesulfonamido)ethyl]acetamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.598174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6555915
• LogD (pH = 7.4): -0.6555915
• Log P: -0.6555915
• 摩尔折射率: 83.1161 cm^3
• 极化性: 32.77429 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 101.62 Å^2
• 可自由旋转的化学键: 5