1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 678615
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C14H20N2O4/c1-11-3-2-4-14(19)16(11)6-5-13(18)15-7-8-20-10-12(17)9-15/h2-4,12,17H,5-10H2,1H3
• InChIKey: BAMXDQFTANWBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2-one
• 别名: 1-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.078997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0508193
• LogD (pH = 7.4): -1.0508193
• Log P: -1.0508192
• 摩尔折射率: 76.1977 cm^3
• 极化性: 28.361134 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: -0.73
• LOG S: -1.93
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 3