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

• ChemBase编号: 837145
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H22N4O3/c1-12-15-4-2-3-5-17(15)24-18(22-12)8-9-21-20(26)23-14-6-7-16-13(10-14)11-27-19(16)25/h6-7,10H,2-5,8-9,11H2,1H3,(H2,21,23,26)
• InChIKey: SZHLMIINRXTKOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.724559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.637686
• LogD (pH = 7.4): 2.6380224
• Log P: 2.6380286
• 摩尔折射率: 102.2112 cm^3
• 极化性: 37.945972 Å^3
• 极化表面积: 93.21 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: 2.5
• LOG S: -4.01
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4