5,5-dimethyl-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 503126
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C19H25N3O4/c1-14-7-4-5-8-15(14)20-9-6-10-21(12-11-20)16(23)13-22-17(24)19(2,3)26-18(22)25/h4-5,7-8H,6,9-13H2,1-3H3
• InChIKey: GQSMBKNSKWOZKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.07799
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.807244
• LogD (pH = 7.4): 1.9323077
• Log P: 1.9341601
• 摩尔折射率: 97.3556 cm^3
• 极化性: 37.098904 Å^3
• 极化表面积: 70.16 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: 2.24
• LOG S: -3.73
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3