ethyl 1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-yl]piperidine-3-carboxylate

• ChemBase编号: 317899
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(N2CC(C(=O)OCC)CCC2)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCCN(CC1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C24H34N4O4S/c1-4-32-23(29)18-7-5-13-28(16-18)19-8-6-12-27(14-11-19)24-25-17(2)21-10-9-20(33(3,30)31)15-22(21)26-24/h9-10,15,18-19H,4-8,11-14,16H2,1-3H3
• InChIKey: FEXGHYZXOUGWNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(7-methanesulfonyl-4-methylquinazolin-2-yl)azepan-4-yl]piperidine-3-carboxylate
• 别名: ethyl 1-{1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-azepanyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.84235275
• LogD (pH = 7.4): 0.6274364
• Log P: 2.45946
• 摩尔折射率: 129.6115 cm^3
• 极化性: 51.55281 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.62
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 3