4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3,6-trimethylquinoline

• ChemBase编号: 716129
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c1(C(=O)N2CCN(C(=O)c3cocc3)CCC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCCN(CC1)C(=O)c1ccoc1)c(c(n2)C)C
• InChI: InChI=1S/C23H25N3O3/c1-15-5-6-20-19(13-15)21(16(2)17(3)24-20)23(28)26-9-4-8-25(10-11-26)22(27)18-7-12-29-14-18/h5-7,12-14H,4,8-11H2,1-3H3
• InChIKey: GOXJSLXZVSKNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3,6-trimethylquinoline
• IUPAC传统名: 4-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,3,6-trimethylquinoline
• 别名: 4-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-2,3,6-trimethylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7034864
• LogD (pH = 7.4): 2.715346
• Log P: 2.7154994
• 摩尔折射率: 111.8956 cm^3
• 极化性: 42.840378 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: 2.11
• LOG S: -3.86
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2