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

• ChemBase编号: 597951
• 分子式: C28H35N5O4S
• 平均质量: 537.6736
• 单一同位素质量: 537.24097563
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)cccc2C)N1CCN(C(=O)OCC)CC1)CC1OCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2c(C)cccc2cc1CN(C(=O)c1csc(n1)C)CC1CCCO1
• InChI: InChI=1S/C28H35N5O4S/c1-4-36-28(35)32-12-10-31(11-13-32)26-22(15-21-8-5-7-19(2)25(21)30-26)16-33(17-23-9-6-14-37-23)27(34)24-18-38-20(3)29-24/h5,7-8,15,18,23H,4,6,9-14,16-17H2,1-3H3
• InChIKey: SBASELPSTLDVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(8-methyl-3-{[1-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(8-methyl-3-{[1-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(8-methyl-3-{[[(2-methyl-1,3-thiazol-4-yl)carbonyl](tetrahydro-2-furanylmethyl)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): 3.7134564
• LogD (pH = 7.4): 4.00041
• Log P: 4.0056987
• 摩尔折射率: 147.4723 cm^3
• 极化性: 56.90606 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: 4.24
• LOG S: -6.56
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6