3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide

• ChemBase编号: 583634
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: n1c(cc(o1)CN(C(=O)CCc1cc2c(OCO2)cc1)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccccc1)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H20N2O4/c1-23(13-17-12-18(22-27-17)16-5-3-2-4-6-16)21(24)10-8-15-7-9-19-20(11-15)26-14-25-19/h2-7,9,11-12H,8,10,13-14H2,1H3
• InChIKey: KHJJKAUFEXYMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3613007
• LogD (pH = 7.4): 3.3613012
• Log P: 3.3613012
• 摩尔折射率: 100.0454 cm^3
• 极化性: 39.72939 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.06
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6