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

• ChemBase编号: 421832
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: n1c(sc(c1C)C)CCNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H22N2O2S/c1-12(2)11-22-16-8-6-5-7-15(16)18(21)19-10-9-17-20-13(3)14(4)23-17/h5-8H,1,9-11H2,2-4H3,(H,19,21)
• InChIKey: BISFXPYWEBQWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.130113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3340087
• LogD (pH = 7.4): 3.3351634
• Log P: 3.3351781
• 摩尔折射率: 93.4362 cm^3
• 极化性: 35.534595 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.64
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7