N,N,4-trimethyl-3-({[2-(methylsulfamoyl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 863807
• 分子式: C17H26N4O5S
• 平均质量: 398.47714
• 单一同位素质量: 398.16239095
• SMILES: S(=O)(=O)(CCNC(=O)CC1N(c2cc(C(=O)N(C)C)ccc2OC1)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C17H26N4O5S/c1-18-27(24,25)8-7-19-16(22)10-13-11-26-15-6-5-12(17(23)20(2)3)9-14(15)21(13)4/h5-6,9,13,18H,7-8,10-11H2,1-4H3,(H,19,22)
• InChIKey: ACJAQMAGKBUTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-3-({[2-(methylsulfamoyl)ethyl]carbamoyl}methyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: N,N,4-trimethyl-3-({[2-(methylsulfamoyl)ethyl]carbamoyl}methyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: N,N,4-trimethyl-3-[2-({2-[(methylamino)sulfonyl]ethyl}amino)-2-oxoethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.692948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0893286
• LogD (pH = 7.4): -1.0893463
• Log P: -1.0893267
• 摩尔折射率: 102.1441 cm^3
• 极化性: 39.300896 Å^3
• 极化表面积: 108.05 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: 2
• Log P: -1.67
• LOG S: -1.99
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6