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

• ChemBase编号: 482944
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)Cc1noc(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-4-21(10-16-18-11(2)24-20-16)9-13-7-12-8-14(23-3)5-6-15(12)19-17(13)22/h5-8H,4,9-10H2,1-3H3,(H,19,22)
• InChIKey: VGSQYZBTYQUZOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5065764
• LogD (pH = 7.4): 1.9220906
• Log P: 1.9310635
• 摩尔折射率: 93.5297 cm^3
• 极化性: 34.048283 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 1.99
• LOG S: -3.29
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6