N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 788003
• 分子式: C28H35N5O5S
• 平均质量: 553.673
• 单一同位素质量: 553.23589025
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCN(C(=O)C)CC1)CC1OCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1csc(n1)C)CC1CCCO1)c(n2)N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C28H35N5O5S/c1-18-29-23(17-39-18)28(35)33(16-21-6-5-13-38-21)15-20-14-22-24(36-3)7-8-25(37-4)26(22)30-27(20)32-11-9-31(10-12-32)19(2)34/h7-8,14,17,21H,5-6,9-13,15-16H2,1-4H3
• InChIKey: NTADPUTZJIWQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-5,8-dimethoxyquinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-5,8-dimethoxy-3-quinolinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.1783185
• LogD (pH = 7.4): 2.2005446
• Log P: 2.2008357
• 摩尔折射率: 148.9853 cm^3
• 极化性: 57.66891 Å^3
• 极化表面积: 97.33 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: 2.14
• LOG S: -3.44
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 6