1-ethyl-3-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 670785
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C19H23N3O4/c1-3-22-14(2)5-6-16(19(22)25)18(24)21-9-4-8-20(10-11-21)17(23)15-7-12-26-13-15/h5-7,12-13H,3-4,8-11H2,1-2H3
• InChIKey: UJMQWSJYYQXHGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-6-methylpyridin-2-one
• 别名: 1-ethyl-3-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15546428
• LogD (pH = 7.4): 0.15546484
• Log P: 0.15546486
• 摩尔折射率: 99.5702 cm^3
• 极化性: 36.34259 Å^3
• 极化表面积: 74.07 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: 0
• Log P: 0.19
• LOG S: -3.28
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 3