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

• ChemBase编号: 376651
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1C(=O)Cc2c1ccc(NC(=O)NCCc1nc3c(c(n1)C)CCCC3)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N5O2/c1-12-15-4-2-3-5-17(15)24-18(22-12)8-9-21-20(27)23-14-6-7-16-13(10-14)11-19(26)25-16/h6-7,10H,2-5,8-9,11H2,1H3,(H,25,26)(H2,21,23,27)
• InChIKey: QXDMRLZEQOKYBO-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-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC传统名: 1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.018701
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.392605
• LogD (pH = 7.4): 2.392943
• Log P: 2.3929484
• 摩尔折射率: 105.1582 cm^3
• 极化性: 38.39728 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.83
• LOG S: -3.43
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4