1-ethyl-6-methyl-3-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 613229
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H19N3O2/c1-3-20-12(2)4-5-15(17(20)22)16(21)19-10-14(11-19)13-6-8-18-9-7-13/h4-9,14H,3,10-11H2,1-2H3
• InChIKey: AGBXUNZIBUIKIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-3-[3-(pyridin-4-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-6-methyl-3-[3-(pyridin-4-yl)azetidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-6-methyl-3-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19663149
• LogD (pH = 7.4): 0.3092594
• Log P: 0.31096113
• 摩尔折射率: 86.4505 cm^3
• 极化性: 32.004402 Å^3
• 极化表面积: 53.51 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: 0.03
• LOG S: -1.4
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3