3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]propanamide

• ChemBase编号: 415742
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C26H32N4O3/c1-32-23-12-5-3-9-21(23)13-15-25-28-29-26(33-25)16-14-24(31)27-17-7-19-30-18-6-10-20-8-2-4-11-22(20)30/h2-5,8-9,11-12H,6-7,10,13-19H2,1H3,(H,27,31)
• InChIKey: FHXJAMHRKFOYDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.32385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.726521
• LogD (pH = 7.4): 3.0126317
• Log P: 3.0178301
• 摩尔折射率: 130.5569 cm^3
• 极化性: 48.788162 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.71
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 10