2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 732160
• 分子式: C16H21N3O5
• 平均质量: 335.35504
• 单一同位素质量: 335.14812079
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H21N3O5/c1-16(2)14(21)19(15(22)23-16)9-13(20)18(3)8-11-10-6-4-5-7-12(10)24-17-11/h4-9H2,1-3H3
• InChIKey: AHNCBTWXLQFFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.06155
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0093764
• LogD (pH = 7.4): 1.0093774
• Log P: 1.0093775
• 摩尔折射率: 83.9465 cm^3
• 极化性: 31.982069 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.57
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4