2,3-dimethoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide

• ChemBase编号: 594849
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: n1c(noc1CN(C(=O)c1c(c(OC)ccc1)OC)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1OC)OC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-4-13-24(21(25)16-11-8-12-17(26-2)19(16)27-3)14-18-22-20(23-28-18)15-9-6-5-7-10-15/h4-12H,1,13-14H2,2-3H3
• InChIKey: LCNZOLFCXCSZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)benzamide
• 别名: N-allyl-2,3-dimethoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6287286
• LogD (pH = 7.4): 3.6287286
• Log P: 3.6287286
• 摩尔折射率: 116.9857 cm^3
• 极化性: 40.307476 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.46
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8