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

• ChemBase编号: 460482
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(C(=O)N(Cc2cc(OCCN(C)C)ccc2)Cc2ncccc2)scnc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1cncs1)Cc1ccccn1)C
• InChI: InChI=1S/C21H24N4O2S/c1-24(2)10-11-27-19-8-5-6-17(12-19)14-25(15-18-7-3-4-9-23-18)21(26)20-13-22-16-28-20/h3-9,12-13,16H,10-11,14-15H2,1-2H3
• InChIKey: RWVNSEDGIRGSQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.84936106
• LogD (pH = 7.4): 0.85370624
• Log P: 2.2361894
• 摩尔折射率: 110.9507 cm^3
• 极化性: 42.49298 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8