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

• ChemBase编号: 412590
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1CCC(=O)NCCN1c2c(CCC1)cccc2)c1cnccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1cccnc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H23N5O2/c27-19(9-10-20-24-21(25-28-20)17-6-3-11-22-15-17)23-12-14-26-13-4-7-16-5-1-2-8-18(16)26/h1-3,5-6,8,11,15H,4,7,9-10,12-14H2,(H,23,27)
• InChIKey: UUJLSEXTGWOZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.311455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7586772
• LogD (pH = 7.4): 2.810684
• Log P: 2.8113806
• 摩尔折射率: 118.4094 cm^3
• 极化性: 40.69197 Å^3
• 极化表面积: 84.15 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: 2.73
• LOG S: -4.28
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7