N-({1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 437380
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(nc2c(c1)ccc(c2)C)O)CN1CC(CNC(=O)COC)CC1
• Canonical SMILES: COCC(=O)NCC1CCN(C1)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C19H25N3O3/c1-13-3-4-15-8-16(19(24)21-17(15)7-13)11-22-6-5-14(10-22)9-20-18(23)12-25-2/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: JTHFMSCRTSUMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide
• 别名: N-({1-[(2-hydroxy-7-methylquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 10.701985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5241814
• LogD (pH = 7.4): -0.07570606
• Log P: 1.6456351
• 摩尔折射率: 97.2548 cm^3
• 极化性: 38.57836 Å^3
• 极化表面积: 74.69 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: 2
• Log P: 0.84
• LOG S: -2.42
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6