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

• ChemBase编号: 636310
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(C(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccncc2)scnc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1cncs1)Cc1ccncc1)C
• InChI: InChI=1S/C21H23N3O2S/c1-16(2)14-26-19-5-3-17(4-6-19)12-24(13-18-7-9-22-10-8-18)21(25)20-11-23-15-27-20/h3-11,15-16H,12-14H2,1-2H3
• InChIKey: UVAXUDDMDOSJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2707746
• LogD (pH = 7.4): 3.3787565
• Log P: 3.380376
• 摩尔折射率: 107.198 cm^3
• 极化性: 40.96371 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.94
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7