4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 525258
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)c2cc(ncc2)NC)CCC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C17H20N4O3/c1-18-15-11-13(3-5-19-15)16(22)20-6-2-7-21(9-8-20)17(23)14-4-10-24-12-14/h3-5,10-12H,2,6-9H2,1H3,(H,18,19)
• InChIKey: SEAMJSHQEFRCHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16037585
• LogD (pH = 7.4): 0.24794681
• Log P: 0.24919508
• 摩尔折射率: 91.6508 cm^3
• 极化性: 33.07657 Å^3
• 极化表面积: 78.68 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.96
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 3