1-[4-(6-ethyl-4-methylquinolin-2-yl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 623175
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(nc2c(c(c1)C)cc(cc2)CC)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1cc(C)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C20H27N3O2/c1-4-16-6-7-18-17(13-16)15(2)12-19(21-18)22-8-5-9-23(11-10-22)20(24)14-25-3/h6-7,12-13H,4-5,8-11,14H2,1-3H3
• InChIKey: ADCFBDDWRPDAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-ethyl-4-methylquinolin-2-yl)-1,4-diazepan-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(6-ethyl-4-methylquinolin-2-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
• 别名: 6-ethyl-2-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-4-methylquinoline

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1202967
• LogD (pH = 7.4): 3.1855574
• Log P: 3.2646654
• 摩尔折射率: 101.0449 cm^3
• 极化性: 39.354588 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.23
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4