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

• ChemBase编号: 487947
• 分子式: C24H30N4O5
• 平均质量: 454.5188
• 单一同位素质量: 454.22162008
• SMILES: c1(nc2c(cc1CNCc1nocc1)cc(c(c2)OC)OC)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2cc(OC)c(cc2cc1CNCc1nocc1)OC
• InChI: InChI=1S/C24H30N4O5/c1-4-32-24(29)16-6-5-8-28(15-16)23-18(13-25-14-19-7-9-33-27-19)10-17-11-21(30-2)22(31-3)12-20(17)26-23/h7,9-12,16,25H,4-6,8,13-15H2,1-3H3
• InChIKey: ASFQPGSQXAUKHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.8
• 极化表面积: 98.95 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5774382
• LogD (pH = 7.4): 2.8688104
• Log P: 2.9786186
• 摩尔折射率: 124.1738 cm^3
• 极化性: 48.663425 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 10