3-(azepane-1-carbonyl)-6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 855513
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: c1(c(n(c(cc1=O)C)CC1OCCC1)CCc1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCCCCC1)CCc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C26H34N2O3/c1-20-18-24(29)25(26(30)27-15-7-2-3-8-16-27)23(14-13-21-10-5-4-6-11-21)28(20)19-22-12-9-17-31-22/h4-6,10-11,18,22H,2-3,7-9,12-17,19H2,1H3
• InChIKey: DZENGTDSBLVCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(azepane-1-carbonyl)-6-methyl-1-(oxolan-2-ylmethyl)-2-(2-phenylethyl)pyridin-4-one
• 别名: 3-(1-azepanylcarbonyl)-6-methyl-2-(2-phenylethyl)-1-(tetrahydro-2-furanylmethyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1030145
• LogD (pH = 7.4): 4.1030164
• Log P: 4.1030164
• 摩尔折射率: 126.4569 cm^3
• 极化性: 47.523815 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.62
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6