3-(azocan-1-yl)-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

• ChemBase编号: 825218
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)CCN1CCCCCCC1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC(=O)CCN1CCCCCCC1
• InChI: InChI=1S/C19H27N5O2/c1-15(19-22-18(23-26-19)16-7-10-20-11-8-16)21-17(25)9-14-24-12-5-3-2-4-6-13-24/h7-8,10-11,15H,2-6,9,12-14H2,1H3,(H,21,25)
• InChIKey: JKJBMAOFLNKFCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azocan-1-yl)-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• IUPAC传统名: 3-(azocan-1-yl)-N-{1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
• 别名: 3-azocan-1-yl-N-[1-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.675567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2247149
• LogD (pH = 7.4): -0.052196857
• Log P: 2.3324964
• 摩尔折射率: 111.1388 cm^3
• 极化性: 38.926502 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 2.13
• LOG S: -3.63
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6