N-{2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}-2-methylpropanamide

• ChemBase编号: 733968
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: c12c(noc1CCN(C2)C(=O)CNC(=O)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C(C)C)NCC(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O5/c1-11(2)19(24)20-8-17(23)22-6-5-14-13(9-22)18(21-27-14)12-3-4-15-16(7-12)26-10-25-15/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,20,24)
• InChIKey: GWIAIYDNGUPQIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-oxoethyl}-2-methylpropanamide
• 别名: N-{2-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-2-oxoethyl}-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.306823
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0318182
• LogD (pH = 7.4): 1.0318137
• Log P: 1.0318185
• 摩尔折射率: 96.1474 cm^3
• 极化性: 38.019382 Å^3
• 极化表面积: 93.9 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: 1.14
• LOG S: -2.88
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 4