N-[2-(dimethylsulfamoyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 523297
• 分子式: C13H17N3O5S
• 平均质量: 327.35618
• 单一同位素质量: 327.08889166
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H17N3O5S/c1-16(2)22(19,20)6-5-14-13(18)9-3-4-10-11(7-9)21-8-12(17)15-10/h3-4,7H,5-6,8H2,1-2H3,(H,14,18)(H,15,17)
• InChIKey: ANURZIJZPRWXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.366786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2783035
• LogD (pH = 7.4): -1.2783474
• Log P: -1.2783028
• 摩尔折射率: 80.8153 cm^3
• 极化性: 30.827637 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.21
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4