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

• ChemBase编号: 663383
• 分子式: C24H28N4O3S
• 平均质量: 452.56912
• 单一同位素质量: 452.18821178
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cc(OCCN2CCOCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C24H28N4O3S/c1-19-26-23(18-32-19)24(29)28(17-21-6-2-3-8-25-21)16-20-5-4-7-22(15-20)31-14-11-27-9-12-30-13-10-27/h2-8,15,18H,9-14,16-17H2,1H3
• InChIKey: DKSUYXUYYGUYNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{3-[2-(4-morpholinyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.192202
• LogD (pH = 7.4): 2.3218136
• Log P: 2.3941646
• 摩尔折射率: 124.3098 cm^3
• 极化性: 47.905075 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.58
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9