methyl 3-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]propanoate

• ChemBase编号: 693372
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CCC(=O)OC)(C)C
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-18(2,3)17-20-11-12-13(9-19(4,5)10-14(12)22-17)21-15(23)7-8-16(24)25-6/h11,13H,7-10H2,1-6H3,(H,21,23)
• InChIKey: AHAJHPUNIFHLHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)carbamoyl]propanoate
• IUPAC传统名: methyl 3-[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)carbamoyl]propanoate
• 别名: methyl 4-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)amino]-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.207284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7522924
• LogD (pH = 7.4): 2.7526963
• Log P: 2.7527015
• 摩尔折射率: 95.4104 cm^3
• 极化性: 37.261906 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.01
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5