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

• ChemBase编号: 830705
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: c1(nnc(o1)CCC(=O)NCCN1c2c(CCC1)cccc2)c1cscc1
• Canonical SMILES: O=C(CCc1nnc(o1)c1ccsc1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H22N4O2S/c25-18(7-8-19-22-23-20(26-19)16-9-13-27-14-16)21-10-12-24-11-3-5-15-4-1-2-6-17(15)24/h1-2,4,6,9,13-14H,3,5,7-8,10-12H2,(H,21,25)
• InChIKey: APJXBELWMBPEFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4718947
• LogD (pH = 7.4): 2.5181577
• Log P: 2.5187805
• 摩尔折射率: 117.6721 cm^3
• 极化性: 40.268185 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.54
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7