N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 463359
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H20N2O5/c1-11-6-14(25-20-11)7-13-9-22-10-15(13)19-18(21)12-2-3-16-17(8-12)24-5-4-23-16/h2-3,6,8,13,15H,4-5,7,9-10H2,1H3,(H,19,21)/t13-,15+/m1/s1
• InChIKey: DQOGPEGHCNJVBP-HIFRSBDPSA-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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.760646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77962095
• LogD (pH = 7.4): 0.7796264
• Log P: 0.7796265
• 摩尔折射率: 89.778 cm^3
• 极化性: 34.061295 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: 0.7
• LOG S: -2.31
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 4