N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

• ChemBase编号: 561394
• 分子式: C24H23N3O5
• 平均质量: 433.45652
• 单一同位素质量: 433.16377085
• SMILES: c1(nc(c(o1)C)CNC(=O)C1=C(OCCO1)C)c1c(NC(=O)c2ccccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccccc1c1oc(c(n1)CNC(=O)C1=C(C)OCCO1)C
• InChI: InChI=1S/C24H23N3O5/c1-15-20(14-25-23(29)21-16(2)30-12-13-31-21)27-24(32-15)18-10-6-7-11-19(18)26-22(28)17-8-4-3-5-9-17/h3-11H,12-14H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: NSCFPQOIMQYTSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• IUPAC传统名: N-{[2-(2-benzamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide
• 别名: N-({2-[2-(benzoylamino)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-3-methyl-5,6-dihydro-1,4-dioxine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0311294
• LogD (pH = 7.4): 2.031128
• Log P: 2.0311325
• 摩尔折射率: 131.8925 cm^3
• 极化性: 45.483265 Å^3
• 极化表面积: 102.69 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: 6
• 质子供体: 2
• Log P: 1.15
• LOG S: -5.82
• 极化表面积: 102.69 Å^2
• 可自由旋转的化学键: 6