2-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 742044
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC1COc2c(C1)ccc(c2)OC)C
• InChI: InChI=1S/C18H22N2O4/c1-4-16-20-11(2)17(24-16)18(21)19-9-12-7-13-5-6-14(22-3)8-15(13)23-10-12/h5-6,8,12H,4,7,9-10H2,1-3H3,(H,19,21)
• InChIKey: ICOMBBQGMUXKHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.940659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4952132
• LogD (pH = 7.4): 1.4952137
• Log P: 1.4952139
• 摩尔折射率: 89.2143 cm^3
• 极化性: 33.982296 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.96
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5