5-methoxy-2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 645048
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H21N3O4/c1-13-11-19-5-4-14(13)20-6-3-7-21(9-8-20)18(23)16-10-15(22)17(24-2)12-25-16/h4-5,10-12H,3,6-9H2,1-2H3
• InChIKey: FUXPRGVARMHQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]pyran-4-one
• 别名: 5-methoxy-2-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16529883
• LogD (pH = 7.4): -0.105100036
• Log P: 0.8191671
• 摩尔折射率: 95.8733 cm^3
• 极化性: 35.193417 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.93
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3