2-methoxy-1-{4-[(6-methylquinolin-5-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 826499
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c2c(nccc2)ccc1C)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C19H25N3O2/c1-15-6-7-18-16(5-3-8-20-18)17(15)13-21-9-4-10-22(12-11-21)19(23)14-24-2/h3,5-8H,4,9-14H2,1-2H3
• InChIKey: VQAWRXVWVNUYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[(6-methylquinolin-5-yl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[(6-methylquinolin-5-yl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 5-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-6-methylquinoline

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2868185
• LogD (pH = 7.4): 0.47390983
• Log P: 1.5455707
• 摩尔折射率: 95.2033 cm^3
• 极化性: 37.988914 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.0
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4