N-(6-hydroxy-6-methylheptan-2-yl)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 338726
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(N2C(C(=O)NC(CCCC(O)(C)C)C)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NC(CCCC(O)(C)C)C
• InChI: InChI=1S/C23H34N4O3/c1-15(8-6-12-23(3,4)29)24-21(28)20-9-7-13-27(20)22-25-16(2)18-14-17(30-5)10-11-19(18)26-22/h10-11,14-15,20,29H,6-9,12-13H2,1-5H3,(H,24,28)
• InChIKey: ZPRAJHGKNLTTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-hydroxy-6-methylheptan-2-yl)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-(6-hydroxy-6-methylheptan-2-yl)-1-(6-methoxy-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(5-hydroxy-1,5-dimethylhexyl)-1-(6-methoxy-4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 15.168905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.10795
• LogD (pH = 7.4): 3.14311
• Log P: 3.1435776
• 摩尔折射率: 118.1987 cm^3
• 极化性: 46.501884 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.47
• LOG S: -5.85
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7