N-[2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-6-yl]acetamide

• ChemBase编号: 365543
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1C)CN(Cc1nc2c(cc(NC(=O)C)cc2)cc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C17H19N5O2/c1-11(23)18-14-6-7-16-13(8-14)4-5-15(20-16)9-22(3)10-17-19-12(2)24-21-17/h4-8H,9-10H2,1-3H3,(H,18,23)
• InChIKey: ZRDSXTPSLMCMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-6-yl]acetamide
• IUPAC传统名: N-[2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-6-yl]acetamide
• 别名: N-[2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)quinolin-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.3127365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7065742
• LogD (pH = 7.4): 1.7723762
• Log P: 1.773283
• 摩尔折射率: 92.0429 cm^3
• 极化性: 35.329082 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.33
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5