N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

• ChemBase编号: 410505
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)NC2c3c(nc(nc3)C(C)(C)C)CC(C2)(C)C)c(oc(=O)cc1C)C
• Canonical SMILES: O=c1cc(C)c(c(o1)C)C(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-12-8-17(26)28-13(2)18(12)19(27)24-15-9-22(6,7)10-16-14(15)11-23-20(25-16)21(3,4)5/h8,11,15H,9-10H2,1-7H3,(H,24,27)
• InChIKey: WBSCIQHXYYNUPR-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)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide
• IUPAC传统名: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2,4-dimethyl-6-oxopyran-3-carboxamide
• 别名: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-4,6-dimethyl-2-oxo-2H-pyran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.924555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7158842
• LogD (pH = 7.4): 3.7162898
• Log P: 3.716295
• 摩尔折射率: 109.3001 cm^3
• 极化性: 41.5651 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.21
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3