2-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 690133
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C23H25N3O3S/c1-17-25-22(16-30-17)23(27)26(13-20-6-2-3-9-24-20)12-18-5-4-7-21(11-18)29-15-19-8-10-28-14-19/h2-7,9,11,16,19H,8,10,12-15H2,1H3
• InChIKey: JDUMJTJOVOWUIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5951338
• LogD (pH = 7.4): 2.6125681
• Log P: 2.6127954
• 摩尔折射率: 115.8099 cm^3
• 极化性: 44.53857 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -4.01
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 8