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

• ChemBase编号: 423841
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C17H20N2O2S/c1-12(2)11-21-15-7-5-6-14(10-15)17(20)19(4)13(3)16-18-8-9-22-16/h5-10,13H,1,11H2,2-4H3
• InChIKey: KFRLBERDMMOBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1132073
• LogD (pH = 7.4): 3.1133726
• Log P: 3.1133747
• 摩尔折射率: 88.4796 cm^3
• 极化性: 33.85599 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: 2.84
• LOG S: -3.93
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6