N-cyclopentyl-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}propanamide

• ChemBase编号: 828910
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(NC1CCCC1)C(N(Cc1c2c(nccc2)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(C(=O)NC1CCCC1)C)C
• InChI: InChI=1S/C20H27N3O2/c1-14(20(24)22-16-7-4-5-8-16)23(2)13-15-10-11-18(25-3)19-17(15)9-6-12-21-19/h6,9-12,14,16H,4-5,7-8,13H2,1-3H3,(H,22,24)
• InChIKey: ADWPXHUVEHIWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}propanamide
• 别名: N-cyclopentyl-2-[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.289456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34544247
• LogD (pH = 7.4): 2.098419
• Log P: 2.7328088
• 摩尔折射率: 98.6958 cm^3
• 极化性: 39.902657 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.37
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6