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

• ChemBase编号: 382324
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCCCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)OC
• InChI: InChI=1S/C21H28N4O4/c1-14-17-9-8-16(28-2)12-18(17)24-21(23-14)25-11-5-6-15(13-25)20(27)22-10-4-7-19(26)29-3/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,22,27)
• InChIKey: OAGZRWXHNCVJBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.235556
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8001103
• LogD (pH = 7.4): 1.9780635
• Log P: 1.9808942
• 摩尔折射率: 109.4847 cm^3
• 极化性: 42.972046 Å^3
• 极化表面积: 93.65 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: 3.39
• LOG S: -5.2
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6