N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

• ChemBase编号: 355993
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN1CC(CNC(=O)C)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCC(C1)CNC(=O)C
• InChI: InChI=1S/C18H23N3O3/c1-12(22)19-9-13-5-6-21(10-13)11-15-7-14-8-16(24-2)3-4-17(14)20-18(15)23/h3-4,7-8,13H,5-6,9-11H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: DTNDHMQIKJBOHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide
• 别名: N-({1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]pyrrolidin-3-yl}methyl)acetamide

理论计算性质

JChem

• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.888979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9789339
• LogD (pH = 7.4): -0.46541446
• Log P: 1.1867454
• 摩尔折射率: 92.2234 cm^3
• 极化性: 36.79688 Å^3

Provided by Chembridge

• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.14