3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

• ChemBase编号: 468506
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc2N(C(=O)COc2cc1)C)N(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)CO2)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C16H19N5O3S/c1-20(2)16-19-11(9-25-16)7-17-15(23)18-10-4-5-13-12(6-10)21(3)14(22)8-24-13/h4-6,9H,7-8H2,1-3H3,(H2,17,18,23)
• InChIKey: DSNGSZDFABTJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea
• IUPAC传统名: 3-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)urea
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.820027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0031395
• LogD (pH = 7.4): 1.0035472
• Log P: 1.0035526
• 摩尔折射率: 95.5781 cm^3
• 极化性: 35.294445 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.41
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4