5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 380120
• 分子式: C19H27N3O5
• 平均质量: 377.43478
• 单一同位素质量: 377.19507098
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)C2CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C19H27N3O5/c1-26-12-10-22-13-15(3-4-17(22)23)18(24)20-6-2-7-21(9-8-20)19(25)16-5-11-27-14-16/h5,11,14-15H,2-4,6-10,12-13H2,1H3
• InChIKey: QFPRACZDFGXPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-1-(2-methoxyethyl)piperidin-2-one
• 别名: 5-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81088567
• LogD (pH = 7.4): -0.81088495
• Log P: -0.81088495
• 摩尔折射率: 98.8712 cm^3
• 极化性: 37.57105 Å^3
• 极化表面积: 83.3 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: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.87
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 5