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

• ChemBase编号: 822284
• 分子式: C26H27N3O6
• 平均质量: 477.50908
• 单一同位素质量: 477.1899856
• SMILES: c1(nc(c(o1)C)CNC(=O)CCc1cc2c(OCO2)cc1)c1c(NC(=O)C2OCCC2)cccc1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCCO1
• InChI: InChI=1S/C26H27N3O6/c1-16-20(14-27-24(30)11-9-17-8-10-21-23(13-17)34-15-33-21)29-26(35-16)18-5-2-3-6-19(18)28-25(31)22-7-4-12-32-22/h2-3,5-6,8,10,13,22H,4,7,9,11-12,14-15H2,1H3,(H,27,30)(H,28,31)
• InChIKey: ZJWDZDJEMBXLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(4-{[3-(2H-1,3-benzodioxol-5-yl)propanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]oxolane-2-carboxamide
• 别名: N-{2-[4-({[3-(1,3-benzodioxol-5-yl)propanoyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}tetrahydro-2-furancarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.01
• LOG S: -5.0
• 极化表面积: 111.92 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7

JChem

• LogD (pH = 5.5): 2.7490368
• LogD (pH = 7.4): 2.7490218
• Log P: 2.7490401
• 摩尔折射率: 138.1062 cm^3
• 极化性: 49.381954 Å^3
• 极化表面积: 111.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.747531
• 质子受体: 6
• 质子供体: 2