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

• ChemBase编号: 621585
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)CCCC1)CC(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CN1CCCCC1=O
• InChI: InChI=1S/C18H24N2O4/c1-23-15-6-4-5-14-9-13(12-24-18(14)15)10-19-16(21)11-20-8-3-2-7-17(20)22/h4-6,13H,2-3,7-12H2,1H3,(H,19,21)
• InChIKey: OFGUZIGYSSCPOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.199783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6141406
• LogD (pH = 7.4): 0.6141406
• Log P: 0.6141406
• 摩尔折射率: 89.4943 cm^3
• 极化性: 34.76555 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.66
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5