methyl 4-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]butanoate

• ChemBase编号: 474847
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)CCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H31N3O3/c1-19(2,3)18-21-12-13-14(10-20(4,5)11-15(13)23-18)22-16(24)8-7-9-17(25)26-6/h12,14H,7-11H2,1-6H3,(H,22,24)
• InChIKey: OWKFMWPUKYSGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)carbamoyl]butanoate
• 别名: methyl 5-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)amino]-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.265966
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1725316
• LogD (pH = 7.4): 3.1729355
• Log P: 3.1729407
• 摩尔折射率: 100.0114 cm^3
• 极化性: 39.099384 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.41
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6