3-(1H-1,3-benzodiazol-2-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 418464
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c(noc1CN(C(=O)CCc1nc2c([nH]1)cccc2)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CCc1nc2c([nH]1)cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-2-14-27(15-20-25-22(26-29-20)16-8-4-3-5-9-16)21(28)13-12-19-23-17-10-6-7-11-18(17)24-19/h2-11H,1,12-15H2,(H,23,24)
• InChIKey: AMDUJDYOECASBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5462337
• LogD (pH = 7.4): 3.7770195
• Log P: 3.7810352
• 摩尔折射率: 121.0476 cm^3
• 极化性: 43.488297 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 2.48
• LOG S: -4.14
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 8