N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 756438
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N2O5/c1-10-4-13(24-19-10)5-12-7-21-8-14(12)18-17(20)11-2-3-15-16(6-11)23-9-22-15/h2-4,6,12,14H,5,7-9H2,1H3,(H,18,20)/t12-,14+/m1/s1
• InChIKey: HCVQYHNTNBUCLL-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]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.681259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88972193
• LogD (pH = 7.4): 0.88972735
• Log P: 0.8897274
• 摩尔折射率: 84.5875 cm^3
• 极化性: 32.231 Å^3
• 极化表面积: 82.82 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: 1
• Log P: 0.48
• LOG S: -2.02
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 4