N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)furan-2-carboxamide

• ChemBase编号: 470951
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)c1occc1)(C)C
• Canonical SMILES: O=C(c1ccco1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-18(2,3)17-20-11-12-13(9-19(4,5)10-14(12)22-17)21-16(23)15-7-6-8-24-15/h6-8,11,13H,9-10H2,1-5H3,(H,21,23)
• InChIKey: QJSZVMFTLKBPPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)furan-2-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)furan-2-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-furamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.39
• LOG S: -5.27
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.6563983
• LogD (pH = 7.4): 3.6568017
• Log P: 3.656807
• 摩尔折射率: 92.8094 cm^3
• 极化性: 35.368843 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.021271
• 质子受体: 3
• 质子供体: 1