3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 433245
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C(=O)(N1CC(C(=O)N2CCN(C(=O)c3occc3)CCC2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCCC(C1)C(=O)N1CCCN(CC1)C(=O)c1ccco1)C
• InChI: InChI=1S/C19H28N4O4/c1-20(2)19(26)23-8-3-6-15(14-23)17(24)21-9-5-10-22(12-11-21)18(25)16-7-4-13-27-16/h4,7,13,15H,3,5-6,8-12,14H2,1-2H3
• InChIKey: JUSGWKTUGUCEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.551308
• LogD (pH = 7.4): -0.55130726
• Log P: -0.55130726
• 摩尔折射率: 100.821 cm^3
• 极化性: 37.99646 Å^3
• 极化表面积: 77.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.46
• 极化表面积: 77.31 Å^2
• 可自由旋转的化学键: 2