N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 558189
• 分子式: C19H18N2O2S
• 平均质量: 338.42342
• 单一同位素质量: 338.10889883
• SMILES: c1(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)c(ncs1)C
• Canonical SMILES: CN(C(=O)c1scnc1C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H18N2O2S/c1-14-18(24-13-20-14)19(22)21(2)12-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
• InChIKey: HTKVRVGVEDQDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
• 别名: N,4-dimethyl-N-(4-phenoxybenzyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.418587
• LogD (pH = 7.4): 3.4186008
• Log P: 3.4186008
• 摩尔折射率: 95.3672 cm^3
• 极化性: 36.311066 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.13
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5