2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase编号: 594597
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(nc(no1)CCOC)C1N(CC(=O)N2c3c(cc(cc3)C)CCC2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN1CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C21H28N4O3/c1-15-7-8-17-16(13-15)5-3-11-25(17)20(26)14-24-10-4-6-18(24)21-22-19(23-28-21)9-12-27-2/h7-8,13,18H,3-6,9-12,14H2,1-2H3
• InChIKey: YAZQWQWTRSJBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: 1-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetyl)-6-methyl-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 17.529343
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1639378
• LogD (pH = 7.4): 2.7078776
• Log P: 2.7219486
• 摩尔折射率: 108.0369 cm^3
• 极化性: 40.784664 Å^3
• 极化表面积: 71.7 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: 0
• Log P: 1.91
• LOG S: -3.64
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6