methyl 4-({[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-3-yl]formamido}methyl)benzoate

• ChemBase编号: 784173
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)NCc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C25H28N4O5S/c1-16-21-11-10-20(35(3,32)33)13-22(21)28-25(27-16)29-12-4-5-19(15-29)23(30)26-14-17-6-8-18(9-7-17)24(31)34-2/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,26,30)
• InChIKey: WWRUOSWOQQUNCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-3-yl]formamido}methyl)benzoate
• IUPAC传统名: methyl 4-({[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-3-yl]formamido}methyl)benzoate
• 别名: methyl 4-{[({1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinyl}carbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.756317
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.5571332
• LogD (pH = 7.4): 2.557271
• Log P: 2.5572727
• 摩尔折射率: 133.3549 cm^3
• 极化性: 52.32817 Å^3
• 极化表面积: 118.56 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: 1
• Log P: 2.87
• LOG S: -5.9
• 极化表面积: 118.56 Å^2
• 可自由旋转的化学键: 5