N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 345000
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cccc2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H19N3O5/c1-11-6-13(26-20-11)7-12-9-24-10-14(12)19-17(22)8-21-15-4-2-3-5-16(15)25-18(21)23/h2-6,12,14H,7-10H2,1H3,(H,19,22)/t12-,14+/m1/s1
• InChIKey: FBPUMSYTMLJGKN-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 99.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 90.9711 cm^3
• 极化性: 34.814224 Å^3
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.030413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30933592
• LogD (pH = 7.4): 0.30934027
• Log P: 0.30934122