1-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 329978
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(N1CC(CN(C)C)COCC1)C(=O)c1cnccc1
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)C(=O)c1cccnc1)C
• InChI: InChI=1S/C15H21N3O3/c1-17(2)9-12-10-18(6-7-21-11-12)15(20)14(19)13-4-3-5-16-8-13/h3-5,8,12H,6-7,9-11H2,1-2H3
• InChIKey: CTTNYMRSFOSYJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.132593
• LogD (pH = 7.4): -1.3826133
• Log P: -0.23284552
• 摩尔折射率: 79.3654 cm^3
• 极化性: 30.612144 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: -1.0
• LOG S: -1.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4