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

• ChemBase编号: 627065
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C1(=O)N(CC(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CN1CCOC1=O
• InChI: InChI=1S/C19H25N3O3/c23-18(14-22-10-11-25-19(22)24)21-7-3-6-20(8-9-21)17-12-15-4-1-2-5-16(15)13-17/h1-2,4-5,17H,3,6-14H2
• InChIKey: KPXOLQHJEFWXJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.3754
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9835362
• LogD (pH = 7.4): -0.26316562
• Log P: 1.003092
• 摩尔折射率: 94.877 cm^3
• 极化性: 36.57486 Å^3
• 极化表面积: 53.09 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: 1.98
• LOG S: -3.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3