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

• ChemBase编号: 549427
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1onc(n1)CC
• InChI: InChI=1S/C18H22N4O2/c1-4-16-20-17(24-21-16)11-22(5-2)10-14-9-13-8-12(3)6-7-15(13)19-18(14)23/h6-9H,4-5,10-11H2,1-3H3,(H,19,23)
• InChIKey: VLJYUBFDPVJSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-6-methyl-1H-quinolin-2-one
• 别名: 3-({ethyl[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.277691
• LogD (pH = 7.4): 3.2294211
• Log P: 3.2759244
• 摩尔折射率: 96.7346 cm^3
• 极化性: 35.115177 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.12
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6