3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 519692
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C1(=O)N(CC(=O)N2CCN(c3c(cncc3)C)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CN1CCOC1=O
• InChI: InChI=1S/C16H22N4O3/c1-13-11-17-4-3-14(13)18-5-2-6-19(8-7-18)15(21)12-20-9-10-23-16(20)22/h3-4,11H,2,5-10,12H2,1H3
• InChIKey: NJDJSHMSFDXWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.37526
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9072944
• LogD (pH = 7.4): -0.8470961
• Log P: 0.07717131
• 摩尔折射率: 85.9124 cm^3
• 极化性: 32.44944 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 0.56
• LOG S: -2.0
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3