3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 387166
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CC(=O)N2CCN(CCC2)CCCc2ccccc2)CCO1
• Canonical SMILES: O=C(N1CCCN(CC1)CCCc1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H27N3O3/c23-18(16-22-14-15-25-19(22)24)21-11-5-10-20(12-13-21)9-4-8-17-6-2-1-3-7-17/h1-3,6-7H,4-5,8-16H2
• InChIKey: ARLGNKBRRCDJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.375402
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5703335
• LogD (pH = 7.4): 0.1709
• Log P: 1.3480052
• 摩尔折射率: 96.4982 cm^3
• 极化性: 37.377224 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.62
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6