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

• ChemBase编号: 467975
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(c(onc1C)C)CCC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C19H24N2O4/c1-12-16(13(2)25-21-12)7-8-18(22)20-10-14-9-15-5-4-6-17(23-3)19(15)24-11-14/h4-6,14H,7-11H2,1-3H3,(H,20,22)
• InChIKey: FXKZNDKPVPPGFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.056253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7985076
• LogD (pH = 7.4): 1.7985609
• Log P: 1.7985616
• 摩尔折射率: 94.8039 cm^3
• 极化性: 36.01832 Å^3
• 极化表面积: 73.59 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6