2-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 834314
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(NC(=O)CNCc2cc(c(cc2)OCC=C(C)C)OC)nccs1
• Canonical SMILES: COc1cc(CNCC(=O)Nc2nccs2)ccc1OCC=C(C)C
• InChI: InChI=1S/C18H23N3O3S/c1-13(2)6-8-24-15-5-4-14(10-16(15)23-3)11-19-12-17(22)21-18-20-7-9-25-18/h4-7,9-10,19H,8,11-12H2,1-3H3,(H,20,21,22)
• InChIKey: MHUQLHBHFTXCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-[({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)amino]-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}amino)-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.619293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5601345
• LogD (pH = 7.4): 2.2732022
• Log P: 2.8328261
• 摩尔折射率: 100.3942 cm^3
• 极化性: 38.127186 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.46
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 9