3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 547343
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1c2c(OCC1=O)cc(NC(=O)NCCc1nc3c(c(n1)C)CCCC3)cc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N5O3/c1-12-14-4-2-3-5-15(14)24-18(22-12)8-9-21-20(27)23-13-6-7-16-17(10-13)28-11-19(26)25-16/h6-7,10H,2-5,8-9,11H2,1H3,(H,25,26)(H2,21,23,27)
• InChIKey: RAKYOWKFCYRRAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC传统名: 3-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

理论计算性质

JChem

• Acid pKa: 11.662525
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.074627
• LogD (pH = 7.4): 2.0749433
• Log P: 2.0749705
• 摩尔折射率: 106.3984 cm^3
• 极化性: 39.102676 Å^3
• 极化表面积: 105.24 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: 3
• Log P: 1.46
• LOG S: -3.23
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4