1-{3-[2-(furan-2-yl)azepan-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 640016
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)C(c2occc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1c1ccco1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H24N2O3/c1-15-7-5-10-18(22)20(15)13-11-19(23)21-12-4-2-3-8-16(21)17-9-6-14-24-17/h5-7,9-10,14,16H,2-4,8,11-13H2,1H3
• InChIKey: XHFGBFHZFXYUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(furan-2-yl)azepan-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[2-(furan-2-yl)azepan-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[2-(2-furyl)azepan-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9374377
• LogD (pH = 7.4): 1.9374379
• Log P: 1.9374379
• 摩尔折射率: 94.5774 cm^3
• 极化性: 35.295914 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.74
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 4