N-(3-ethoxypropyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 338682
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: c1(N2C(C(=O)NCCCOCC)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: CCOCCCNC(=O)C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C20H28N4O4S/c1-4-28-12-6-10-21-19(25)18-7-5-11-24(18)20-22-14(2)16-9-8-15(29(3,26)27)13-17(16)23-20/h8-9,13,18H,4-7,10-12H2,1-3H3,(H,21,25)
• InChIKey: HLVLJOPINBVMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxypropyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-(3-ethoxypropyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• 别名: N-(3-ethoxypropyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.759144
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.065728
• LogD (pH = 7.4): 1.0658325
• Log P: 1.0658338
• 摩尔折射率: 112.5175 cm^3
• 极化性: 44.53638 Å^3
• 极化表面积: 101.49 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: 1
• Log P: 1.85
• LOG S: -4.24
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5