1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 324899
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c1(N2C(C(=O)N(CCOc3ccc(cc3)C)C)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C25H30N4O4S/c1-17-7-9-19(10-8-17)33-15-14-28(3)24(30)23-6-5-13-29(23)25-26-18(2)21-12-11-20(34(4,31)32)16-22(21)27-25/h7-12,16,23H,5-6,13-15H2,1-4H3
• InChIKey: UKDKIHQFMXYZEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.946136
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0770829
• LogD (pH = 7.4): 3.0771873
• Log P: 3.0771887
• 摩尔折射率: 132.3501 cm^3
• 极化性: 52.182602 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.53
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6