3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 422547
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc2c(N(C(=O)CO2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21N5O4/c1-11-8-12(2)23(18(26)20-11)7-6-19-17(25)21-13-4-5-14-15(9-13)27-10-16(24)22(14)3/h4-5,8-9H,6-7,10H2,1-3H3,(H2,19,21,25)
• InChIKey: QYBAHZFWQONHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)urea
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 13.307873
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3895868
• LogD (pH = 7.4): -0.3895871
• Log P: -0.3895866
• 摩尔折射率: 100.6795 cm^3
• 极化性: 36.947803 Å^3
• 极化表面积: 103.34 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: 0.15
• LOG S: -3.35
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4