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

• ChemBase编号: 463518
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nonc1C)C1N(CC(=O)N2c3c(cc(cc3)C)CCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)CCCN2C(=O)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C19H24N4O2/c1-13-7-8-16-15(11-13)5-3-10-23(16)18(24)12-22-9-4-6-17(22)19-14(2)20-25-21-19/h7-8,11,17H,3-6,9-10,12H2,1-2H3
• InChIKey: RUWXWBDZWPOUFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4159744
• LogD (pH = 7.4): 2.087346
• Log P: 2.1083136
• 摩尔折射率: 96.7565 cm^3
• 极化性: 36.40437 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.34
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3