1-(4-methoxyphenyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)cyclopropane-1-carboxamide

• ChemBase编号: 820199
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: C1(C(=O)N(Cc2nc(no2)c2ccccc2)CC=C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: C=CCN(C(=O)C1(CC1)c1ccc(cc1)OC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c1-3-15-26(16-20-24-21(25-29-20)17-7-5-4-6-8-17)22(27)23(13-14-23)18-9-11-19(28-2)12-10-18/h3-12H,1,13-16H2,2H3
• InChIKey: UVIIRDQGLCFREC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5574417
• LogD (pH = 7.4): 4.557442
• Log P: 4.557442
• 摩尔折射率: 121.8472 cm^3
• 极化性: 42.791527 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.72
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8