N-cyclopropyl-N-(naphthalen-1-ylmethyl)-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 786659
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1c2c(ccc1)cccc2)C1CC1
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(C1CC1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C22H26N2O3/c1-15(2)20-14-27-22(26)24(20)13-21(25)23(18-10-11-18)12-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,15,18,20H,10-14H2,1-2H3/t20-/m1/s1
• InChIKey: KXTXFQRDQDXUDB-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(naphthalen-1-ylmethyl)-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
• 别名: N-cyclopropyl-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.295324
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4668074
• LogD (pH = 7.4): 3.4668074
• Log P: 3.4668074
• 摩尔折射率: 103.3025 cm^3
• 极化性: 41.580837 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.12
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6