2-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 667912
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C18H22N2O3/c1-4-16-20-11(2)17(23-16)18(21)19-10-14-8-12-6-5-7-13(12)9-15(14)22-3/h8-9H,4-7,10H2,1-3H3,(H,19,21)
• InChIKey: IBYJIYGJLJILBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.876775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4389122
• LogD (pH = 7.4): 2.4389126
• Log P: 2.4389129
• 摩尔折射率: 88.2361 cm^3
• 极化性: 33.125614 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.68
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5