N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 595985
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c1(N2C(C(=O)NCC(COc3cc(OC)ccc3)O)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1CCCN1c1nc(C)c2c(n1)cccc2)O
• InChI: InChI=1S/C24H28N4O4/c1-16-20-9-3-4-10-21(20)27-24(26-16)28-12-6-11-22(28)23(30)25-14-17(29)15-32-19-8-5-7-18(13-19)31-2/h3-5,7-10,13,17,22,29H,6,11-12,14-15H2,1-2H3,(H,25,30)
• InChIKey: SMXLVSRSRGPIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methyl-2-quinazolinyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.0190935
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6802235
• LogD (pH = 7.4): 2.7113643
• Log P: 2.7117765
• 摩尔折射率: 120.8343 cm^3
• 极化性: 47.568016 Å^3
• 极化表面积: 96.81 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: 6
• 质子供体: 2
• Log P: 3.43
• LOG S: -5.41
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 7