6-cyano-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide

• ChemBase编号: 540129
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: n1c(noc1CN(C(=O)c1cnc(C#N)cc1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1ccc(nc1)C#N)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H15N5O2/c1-2-10-24(19(25)15-8-9-16(11-20)21-12-15)13-17-22-18(23-26-17)14-6-4-3-5-7-14/h2-9,12H,1,10,13H2
• InChIKey: AARXHRAXFDSEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-6-cyano-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0278556
• LogD (pH = 7.4): 3.027856
• Log P: 3.027856
• 摩尔折射率: 107.252 cm^3
• 极化性: 36.20993 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.4
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6