N-[(2-methoxyphenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 862687
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1csc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C19H19N3O2S/c1-14-21-17(13-25-14)19(23)22(11-15-6-5-9-20-10-15)12-16-7-3-4-8-18(16)24-2/h3-10,13H,11-12H2,1-2H3
• InChIKey: IRKOMOWBEBZUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-(2-methoxybenzyl)-2-methyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4402952
• LogD (pH = 7.4): 2.5115392
• Log P: 2.5125487
• 摩尔折射率: 97.7384 cm^3
• 极化性: 37.200806 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -2.37
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6