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

• ChemBase编号: 528539
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: n1oc(cc1C)C[C@H]1[C@@H](NC(=O)Cc2cc3c(OCO3)cc2)COC1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H20N2O5/c1-11-4-14(25-20-11)7-13-8-22-9-15(13)19-18(21)6-12-2-3-16-17(5-12)24-10-23-16/h2-5,13,15H,6-10H2,1H3,(H,19,21)/t13-,15+/m1/s1
• InChIKey: KLKGDBLZYUJQRK-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8698875
• LogD (pH = 7.4): 0.8698927
• Log P: 0.86989284
• 摩尔折射率: 88.6389 cm^3
• 极化性: 34.26486 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.23
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 5