3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 413168
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)NCc2nc3c(c(n2)C)CCCC3)cccc1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOC1=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N5O3/c1-13-14-6-2-3-7-15(14)23-18(22-13)12-21-19(26)24-16-8-4-5-9-17(16)25-10-11-28-20(25)27/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H2,21,24,26)
• InChIKey: OMFYUWCTGIDPML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.240813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6386266
• LogD (pH = 7.4): 2.6387553
• Log P: 2.6387632
• 摩尔折射率: 104.5654 cm^3
• 极化性: 39.11569 Å^3
• 极化表面积: 96.45 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: 2.76
• LOG S: -4.34
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4