(4S)-3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 628135
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1c2c(OCC1)cccc2
• Canonical SMILES: O=C1OC[C@@H](N1CC(=O)N1CCOc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C19H18N2O4/c22-18(20-10-11-24-17-9-5-4-8-15(17)20)12-21-16(13-25-19(21)23)14-6-2-1-3-7-14/h1-9,16H,10-13H2/t16-/m1/s1
• InChIKey: UBIGIJAURHLEOH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[2-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.150414
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0962253
• LogD (pH = 7.4): 2.0962253
• Log P: 2.0962253
• 摩尔折射率: 90.1687 cm^3
• 极化性: 35.143692 Å^3
• 极化表面积: 59.08 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: 3.21
• LOG S: -4.41
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3