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

• ChemBase编号: 402357
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C18H21N3O4/c1-12-10-13(2)19-16(22)15(12)18(24)21-6-3-5-20(7-8-21)17(23)14-4-9-25-11-14/h4,9-11H,3,5-8H2,1-2H3,(H,19,22)
• InChIKey: MRHDVDOQIGOLRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18165958
• LogD (pH = 7.4): -0.18174727
• Log P: -0.1816579
• 摩尔折射率: 94.2069 cm^3
• 极化性: 34.511097 Å^3
• 极化表面积: 82.86 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: 1
• Log P: -0.1
• LOG S: -2.93
• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 2