N-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 552766
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c2c(c(cc1NCCNC(=O)C)C)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)NCCNC(=O)C
• InChI: InChI=1S/C16H21N3O/c1-4-13-5-6-15-14(10-13)11(2)9-16(19-15)18-8-7-17-12(3)20/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: MCSDBFKOLUTMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}acetamide
• IUPAC传统名: N-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}acetamide
• 别名: N-{2-[(6-ethyl-4-methylquinolin-2-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.828096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4091763
• LogD (pH = 7.4): 2.5747125
• Log P: 2.6914103
• 摩尔折射率: 82.5636 cm^3
• 极化性: 32.041233 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.94
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5