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

• ChemBase编号: 584965
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)CN(Cc2nc(no2)COC)CC)c2c(cc(cc2)C)CCC1
• Canonical SMILES: COCc1noc(n1)CN(CC(=O)N1CCCc2c1ccc(c2)C)CC
• InChI: InChI=1S/C19H26N4O3/c1-4-22(11-18-20-17(13-25-3)21-26-18)12-19(24)23-9-5-6-15-10-14(2)7-8-16(15)23/h7-8,10H,4-6,9,11-13H2,1-3H3
• InChIKey: MBUFEXDYXZUGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC传统名: 2-[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(6-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 17.536388
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1406097
• LogD (pH = 7.4): 2.3281658
• Log P: 2.3311672
• 摩尔折射率: 100.7998 cm^3
• 极化性: 37.90809 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7