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

• ChemBase编号: 749422
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C17H27N3O2/c1-5-20-13(2)8-9-15(17(20)22)16(21)19-11-6-7-14(10-12-19)18(3)4/h8-9,14H,5-7,10-12H2,1-4H3
• InChIKey: YFSHJFYQNCNUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.865532
• LogD (pH = 7.4): -1.7936316
• Log P: 0.57124
• 摩尔折射率: 91.2953 cm^3
• 极化性: 34.042953 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: 0.6
• LOG S: -1.94
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3