3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 445093
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN(Cc1nc(no1)C)C
• Canonical SMILES: CN(Cc1cc2cc3CCCc3cc2[nH]c1=O)Cc1onc(n1)C
• InChI: InChI=1S/C18H20N4O2/c1-11-19-17(24-21-11)10-22(2)9-15-7-14-6-12-4-3-5-13(12)8-16(14)20-18(15)23/h6-8H,3-5,9-10H2,1-2H3,(H,20,23)
• InChIKey: GDCUVIOAMXTDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.825486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.931341
• LogD (pH = 7.4): 2.6989872
• Log P: 2.7267823
• 摩尔折射率: 95.1991 cm^3
• 极化性: 34.313076 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.77
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4