ethyl 1-[6,7-dimethoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate

• ChemBase编号: 521683
• 分子式: C24H31N5O5
• 平均质量: 469.53344
• 单一同位素质量: 469.23251912
• SMILES: c1(nc2c(cc1CNCc1nonc1C)cc(c(c2)OC)OC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(OC)c(cc2cc1CNCc1nonc1C)OC
• InChI: InChI=1S/C24H31N5O5/c1-5-33-24(30)16-7-6-8-29(14-16)23-18(12-25-13-20-15(2)27-34-28-20)9-17-10-21(31-3)22(32-4)11-19(17)26-23/h9-11,16,25H,5-8,12-14H2,1-4H3
• InChIKey: WWOCMZGDTLPMNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6,7-dimethoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[6,7-dimethoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)quinolin-2-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[6,7-dimethoxy-3-({[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-2-quinolinyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.0425171
• LogD (pH = 7.4): 2.2479656
• Log P: 2.3342888
• 摩尔折射率: 127.6939 cm^3
• 极化性: 49.56957 Å^3
• 极化表面积: 111.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.77
• 极化表面积: 111.84 Å^2
• 可自由旋转的化学键: 6