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

• ChemBase编号: 408953
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(noc(c1)C(C)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H22N2O4/c1-11(2)16-8-15(20-24-16)18(21)19-9-12-6-13-4-5-14(22-3)7-17(13)23-10-12/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,19,21)
• InChIKey: TZZBNFRWJZJZOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.398516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5158029
• LogD (pH = 7.4): 2.515799
• Log P: 2.5158029
• 摩尔折射率: 90.1836 cm^3
• 极化性: 34.059334 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: 2.2
• LOG S: -3.49
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5