1-{4-[(5-ethylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 346208
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)COC)CCN(Cc2ncc(cc2)CC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C16H25N3O2/c1-3-14-5-6-15(17-11-14)12-18-7-4-8-19(10-9-18)16(20)13-21-2/h5-6,11H,3-4,7-10,12-13H2,1-2H3
• InChIKey: NYCMSQBZFHFHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-ethylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(5-ethylpyridin-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 1-[(5-ethylpyridin-2-yl)methyl]-4-(methoxyacetyl)-1,4-diazepane

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): -0.3849793
• LogD (pH = 7.4): 0.6393036
• Log P: 0.69628423
• 摩尔折射率: 83.2039 cm^3
• 极化性: 32.304333 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -0.73
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5