N,2-dimethyl-N-[(4-phenylphenyl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 465314
• 分子式: C19H18N2OS
• 平均质量: 322.42402
• 单一同位素质量: 322.11398421
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N(Cc1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C19H18N2OS/c1-14-20-18(13-23-14)19(22)21(2)12-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3
• InChIKey: HUGGBBIDNSGJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[(4-phenylphenyl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[(4-phenylphenyl)methyl]-1,3-thiazole-4-carboxamide
• 别名: N-(biphenyl-4-ylmethyl)-N,2-dimethyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8106415
• LogD (pH = 7.4): 3.8106446
• Log P: 3.8106446
• 摩尔折射率: 93.9557 cm^3
• 极化性: 36.94326 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.98
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4