ethyl 4-(3-{[1-2H-1,3-benzodioxol-5-yl-N-(oxolan-2-ylmethyl)formamido]methyl}-8-methylquinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 313959
• 分子式: C31H36N4O6
• 平均质量: 560.64074
• 单一同位素质量: 560.26348489
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CC2OCCC2)cc2c(n1)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)c1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C31H36N4O6/c1-3-38-31(37)34-13-11-33(12-14-34)29-24(16-22-7-4-6-21(2)28(22)32-29)18-35(19-25-8-5-15-39-25)30(36)23-9-10-26-27(17-23)41-20-40-26/h4,6-7,9-10,16-17,25H,3,5,8,11-15,18-20H2,1-2H3
• InChIKey: PBNJNPQAKOWUID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-{[1-2H-1,3-benzodioxol-5-yl-N-(oxolan-2-ylmethyl)formamido]methyl}-8-methylquinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-{[1-2H-1,3-benzodioxol-5-yl-N-(oxolan-2-ylmethyl)formamido]methyl}-8-methylquinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(3-{[(1,3-benzodioxol-5-ylcarbonyl)(tetrahydro-2-furanylmethyl)amino]methyl}-8-methyl-2-quinolinyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.168982
• LogD (pH = 7.4): 4.4559355
• Log P: 4.461224
• 摩尔折射率: 153.9621 cm^3
• 极化性: 59.81281 Å^3
• 极化表面积: 93.67 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: 7
• 质子供体: 0
• Log P: 4.82
• LOG S: -6.82
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 6