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

• ChemBase编号: 627474
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(noc1CN(C(=O)c1cc(N)ccn1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)c1nccc(c1)N)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N5O2/c1-2-10-23(18(24)15-11-14(19)8-9-20-15)12-16-21-17(22-25-16)13-6-4-3-5-7-13/h2-9,11H,1,10,12H2,(H2,19,20)
• InChIKey: JRHNJNWTTMAGIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3040438
• LogD (pH = 7.4): 2.392272
• Log P: 2.39353
• 摩尔折射率: 106.2308 cm^3
• 极化性: 35.511997 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.06
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6