N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 366502
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(noc1CN(C(=O)CC1=CCNCC1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)CC1=CCNCC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-2-12-23(18(24)13-15-8-10-20-11-9-15)14-17-21-19(22-25-17)16-6-4-3-5-7-16/h2-8,20H,1,9-14H2
• InChIKey: MKUFISYNCFJRHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0215833
• LogD (pH = 7.4): 0.10058889
• Log P: 2.2732632
• 摩尔折射率: 109.0915 cm^3
• 极化性: 37.493027 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.64
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7