7-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,4-dimethylquinoline

• ChemBase编号: 759014
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: C(=O)(c1cocc1)N1CCN(C(=O)c2cc3nc(cc(c3cc2)C)C)CCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C22H23N3O3/c1-15-12-16(2)23-20-13-17(4-5-19(15)20)21(26)24-7-3-8-25(10-9-24)22(27)18-6-11-28-14-18/h4-6,11-14H,3,7-10H2,1-2H3
• InChIKey: COTWJBHQKGGHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,4-dimethylquinoline
• IUPAC传统名: 7-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,4-dimethylquinoline
• 别名: 7-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-2,4-dimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1712034
• LogD (pH = 7.4): 2.201675
• Log P: 2.202078
• 摩尔折射率: 106.8544 cm^3
• 极化性: 41.072235 Å^3
• 极化表面积: 66.65 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: 1.41
• LOG S: -3.16
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2