N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 354203
• 分子式: C25H30N4O5S
• 平均质量: 498.5945
• 单一同位素质量: 498.19369108
• SMILES: c1(C(=O)N(Cc2cc(c(c(c2)OC)OCCN2CCOCC2)OC)Cc2ccncc2)scnc1
• Canonical SMILES: COc1cc(CN(C(=O)c2cncs2)Cc2ccncc2)cc(c1OCCN1CCOCC1)OC
• InChI: InChI=1S/C25H30N4O5S/c1-31-21-13-20(14-22(32-2)24(21)34-12-9-28-7-10-33-11-8-28)17-29(16-19-3-5-26-6-4-19)25(30)23-15-27-18-35-23/h3-6,13-15,18H,7-12,16-17H2,1-2H3
• InChIKey: HQPUJARVVXKPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({3,5-dimethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(4-pyridinylmethyl)-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): 0.9083528
• LogD (pH = 7.4): 1.6030982
• Log P: 1.6208745
• 摩尔折射率: 133.4738 cm^3
• 极化性: 51.225292 Å^3
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.22
• 极化表面积: 86.25 Å^2
• 可自由旋转的化学键: 9