N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 495414
• 分子式: C26H26N4O5S
• 平均质量: 506.57344
• 单一同位素质量: 506.16239095
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1scnc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cncs1)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C26H26N4O5S/c1-29(2)25-17(10-18-19(32-3)7-8-21(33-4)24(18)28-25)13-30(26(31)23-11-27-14-36-23)12-16-5-6-20-22(9-16)35-15-34-20/h5-11,14H,12-13,15H2,1-4H3
• InChIKey: ZZXAFNYJEZTNMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.6517715
• LogD (pH = 7.4): 3.6791034
• Log P: 3.6794636
• 摩尔折射率: 136.5042 cm^3
• 极化性: 52.773777 Å^3
• 极化表面积: 86.25 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: 3.8
• LOG S: -3.95
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 5