ethyl 4-(8-methyl-3-{[N-(oxolan-2-ylmethyl)-1-thiophen-2-ylformamido]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 456463
• 分子式: C28H34N4O4S
• 平均质量: 522.65896
• 单一同位素质量: 522.23007659
• SMILES: c1(c(CN(C(=O)c2sccc2)CC2OCCC2)cc2c(n1)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)c1cccs1)CC1CCCO1
• InChI: InChI=1S/C28H34N4O4S/c1-3-35-28(34)31-13-11-30(12-14-31)26-22(17-21-8-4-7-20(2)25(21)29-26)18-32(19-23-9-5-15-36-23)27(33)24-10-6-16-37-24/h4,6-8,10,16-17,23H,3,5,9,11-15,18-19H2,1-2H3
• InChIKey: DKRZGRBNTVLZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(8-methyl-3-{[N-(oxolan-2-ylmethyl)-1-thiophen-2-ylformamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(8-methyl-3-{[N-(oxolan-2-ylmethyl)-1-thiophen-2-ylformamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(8-methyl-3-{[(tetrahydro-2-furanylmethyl)(2-thienylcarbonyl)amino]methyl}-2-quinolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4586315
• LogD (pH = 7.4): 4.7455835
• Log P: 4.750872
• 摩尔折射率: 145.0851 cm^3
• 极化性: 56.013542 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.8
• LOG S: -7.14
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6