N-[(3,4-dimethoxyphenyl)methyl]-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 354286
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: c1(N2C(C(=O)N(Cc3cc(c(cc3)OC)OC)C)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C25H30N4O5S/c1-16-19-10-9-18(35(5,31)32)14-20(19)27-25(26-16)29-12-6-7-21(29)24(30)28(2)15-17-8-11-22(33-3)23(13-17)34-4/h8-11,13-14,21H,6-7,12,15H2,1-5H3
• InChIKey: QJISGQLLSSMZLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.926023
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.3287425
• LogD (pH = 7.4): 2.328847
• Log P: 2.3288484
• 摩尔折射率: 134.2957 cm^3
• 极化性: 52.94274 Å^3
• 极化表面积: 101.93 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: 7
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.49
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 4