ethyl 4-(8-methyl-3-{[N-(oxolan-2-ylmethyl)-1-1,3-thiazol-5-ylformamido]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 567804
• 分子式: C27H33N5O4S
• 平均质量: 523.64702
• 单一同位素质量: 523.22532556
• SMILES: c1(c(CN(C(=O)c2scnc2)CC2OCCC2)cc2c(n1)c(ccc2)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)c1scnc1)CC1CCCO1
• InChI: InChI=1S/C27H33N5O4S/c1-3-35-27(34)31-11-9-30(10-12-31)25-21(14-20-7-4-6-19(2)24(20)29-25)16-32(17-22-8-5-13-36-22)26(33)23-15-28-18-37-23/h4,6-7,14-15,18,22H,3,5,8-13,16-17H2,1-2H3
• InChIKey: CGRDPTQMGYBYGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.336978
• LogD (pH = 7.4): 3.6239343
• Log P: 3.629223
• 摩尔折射率: 143.1877 cm^3
• 极化性: 55.153683 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -6.3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6