1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase编号: 561575
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCN(S(=O)(=O)C)C)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N4O5S/c1-10-14(20)19(3)12-9-11(5-6-13(12)24-10)17-15(21)16-7-8-18(2)25(4,22)23/h5-6,9-10H,7-8H2,1-4H3,(H2,16,17,21)
• InChIKey: MLDXDMFJMXALMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-[2-({[(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)amino]carbonyl}amino)ethyl]-N-methylmethanesulfonamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.44
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.94413716
• LogD (pH = 7.4): -0.94413733
• Log P: -0.94413716
• 摩尔折射率: 92.7626 cm^3
• 极化性: 35.827076 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.851232
• 质子受体: 5