N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 683177
• 分子式: C30H26ClN3O4S
• 平均质量: 560.06314
• 单一同位素质量: 559.13325501
• SMILES: c1(nc2c(cc1CN(C(=O)c1scnc1)Cc1ccc(cc1)OC)ccc(c2)Cl)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cncs1)Cc1cc2ccc(cc2nc1c1cc(OC)ccc1OC)Cl
• InChI: InChI=1S/C30H26ClN3O4S/c1-36-23-8-4-19(5-9-23)16-34(30(35)28-15-32-18-39-28)17-21-12-20-6-7-22(31)13-26(20)33-29(21)25-14-24(37-2)10-11-27(25)38-3/h4-15,18H,16-17H2,1-3H3
• InChIKey: ZOGCJTLPEWPGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.833077
• LogD (pH = 7.4): 5.8331766
• Log P: 5.833178
• 摩尔折射率: 152.0274 cm^3
• 极化性: 60.798542 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.58
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6