N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)acetamide

• ChemBase编号: 653239
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(Cc1noc2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)CN1C(=O)OC[C@@H]1c1ccccc1
• InChI: InChI=1S/C20H23N3O4/c1-22(11-16-15-9-5-6-10-18(15)27-21-16)19(24)12-23-17(13-26-20(23)25)14-7-3-2-4-8-14/h2-4,7-8,17H,5-6,9-13H2,1H3/t17-/m1/s1
• InChIKey: ZTKVPWXTTDAUBI-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.332819
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1543002
• LogD (pH = 7.4): 2.1543012
• Log P: 2.1543014
• 摩尔折射率: 98.943 cm^3
• 极化性: 37.69987 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5