3-(2H-1,3-benzodioxol-5-yl)-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)propanamide

• ChemBase编号: 756509
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1cc2c(OCO2)cc1)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCc1nc(oc1C)c1ccccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C29H27N3O5/c1-19-24(17-30-27(33)14-12-21-11-13-25-26(15-21)36-18-35-25)32-29(37-19)22-9-5-6-10-23(22)31-28(34)16-20-7-3-2-4-8-20/h2-11,13,15H,12,14,16-18H2,1H3,(H,30,33)(H,31,34)
• InChIKey: MJWMJERGNLAAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)propanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-({5-methyl-2-[2-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)propanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-[(5-methyl-2-{2-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.5778265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1397448
• LogD (pH = 7.4): 4.139745
• Log P: 4.1397476
• 摩尔折射率: 149.0884 cm^3
• 极化性: 53.45311 Å^3
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -6.44
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 9