N-cyclopropyl-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}acetamide

• ChemBase编号: 367035
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c(nc(cc1O)CNCC(=O)NC1CC1)c(cc(c2)C)C
• Canonical SMILES: O=C(NC1CC1)CNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H21N3O2/c1-10-5-11(2)17-14(6-10)15(21)7-13(20-17)8-18-9-16(22)19-12-3-4-12/h5-7,12,18H,3-4,8-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: RUWRHTYHAMIMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-cyclopropyl-2-{[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}acetamide
• 别名: N~1~-cyclopropyl-N~2~-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]glycinamide

理论计算性质

JChem

• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.539214
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.482696
• LogD (pH = 7.4): 1.7429398
• Log P: 1.85428
• 摩尔折射率: 84.7831 cm^3
• 极化性: 34.131165 Å^3

Provided by Chembridge

• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 2.08
• LOG S: -3.16