3-[4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 568926
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C18H29N3O2/c1-6-16-13(2)12-15(17(22)20(16)5)18(23)21-10-7-8-14(9-11-21)19(3)4/h12,14H,6-11H2,1-5H3
• InChIKey: BQZBVLXKNWSCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(dimethylamino)azepane-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 3-{[4-(dimethylamino)-1-azepanyl]carbonyl}-6-ethyl-1,5-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4564567
• LogD (pH = 7.4): -1.3845558
• Log P: 0.98031574
• 摩尔折射率: 95.3527 cm^3
• 极化性: 35.884163 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.55
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3