N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 480397
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1nc(sc1)C)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H20N2O2S/c1-12(2)10-21-16-8-6-5-7-15(16)17(20)19(4)9-14-11-22-13(3)18-14/h5-8,11H,1,9-10H2,2-4H3
• InChIKey: HPBLXUPEHCWPPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6749985
• LogD (pH = 7.4): 2.6759682
• Log P: 2.6759806
• 摩尔折射率: 88.5772 cm^3
• 极化性: 33.774662 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.1
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6