3-(3-chloro-1,2-oxazol-5-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 526060
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: n1c(cc(o1)CCC(=O)N(Cc1cc(OC)ccc1)CC=C)Cl
• Canonical SMILES: C=CCN(C(=O)CCc1onc(c1)Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H19ClN2O3/c1-3-9-20(12-13-5-4-6-14(10-13)22-2)17(21)8-7-15-11-16(18)19-23-15/h3-6,10-11H,1,7-9,12H2,2H3
• InChIKey: DDIPWTAIJITCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-(3-chloroisoxazol-5-yl)-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9468849
• LogD (pH = 7.4): 2.9468849
• Log P: 2.9468849
• 摩尔折射率: 91.1603 cm^3
• 极化性: 34.25951 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.67
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8