2-(dimethyl-1,2-oxazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 523601
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(onc1C)C)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N2O4/c1-11-15(12(2)24-20-11)8-17(21)19-9-13-7-14-5-4-6-16(22-3)18(14)23-10-13/h4-6,13H,7-10H2,1-3H3,(H,19,21)
• InChIKey: JQLQELAAMRNJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.904465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3539455
• LogD (pH = 7.4): 1.3539923
• Log P: 1.3539929
• 摩尔折射率: 90.2029 cm^3
• 极化性: 34.182434 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: 1.49
• LOG S: -2.88
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5