N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 689098
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(nonc1C)CC(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cc1nonc1C
• InChI: InChI=1S/C16H19N3O4/c1-10-14(19-23-18-10)7-16(20)17-8-11-5-12-3-4-13(21-2)6-15(12)22-9-11/h3-4,6,11H,5,7-9H2,1-2H3,(H,17,20)
• InChIKey: KBTCZZOYLLKPTO-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]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.702971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7645818
• LogD (pH = 7.4): 0.7645818
• Log P: 0.7645818
• 摩尔折射率: 83.6098 cm^3
• 极化性: 31.58916 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.09
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5