1-{4-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 732126
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C19H25N3O4/c1-25-13-18(23)22-7-3-6-21(8-9-22)12-15-10-14-11-16(26-2)4-5-17(14)20-19(15)24/h4-5,10-11H,3,6-9,12-13H2,1-2H3,(H,20,24)
• InChIKey: SIOXGJRXAWFXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 6-methoxy-3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.8866205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3444825
• LogD (pH = 7.4): 0.4239294
• Log P: 1.1653703
• 摩尔折射率: 98.9197 cm^3
• 极化性: 39.33054 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5