N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylbenzamide

• ChemBase编号: 405207
• 分子式: C20H20N2OS
• 平均质量: 336.4506
• 单一同位素质量: 336.12963427
• SMILES: C(=O)(c1cc(c2ccccc2)ccc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C20H20N2OS/c1-15-19(24-14-21-15)11-12-22(2)20(23)18-10-6-9-17(13-18)16-7-4-3-5-8-16/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: KZEIWNOBZBPSFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylbenzamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-phenylbenzamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-3-biphenylcarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8538723
• LogD (pH = 7.4): 3.854196
• Log P: 3.8542004
• 摩尔折射率: 99.128 cm^3
• 极化性: 38.774975 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.28
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5