2-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}-2-methylpropanamide

• ChemBase编号: 538261
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: O1c2c(CC(C1)Cc1ccc(C(C(=O)N)(C)C)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cc1)C(C(=O)N)(C)C
• InChI: InChI=1S/C21H25NO3/c1-21(2,20(22)23)17-9-7-14(8-10-17)11-15-12-16-5-4-6-18(24-3)19(16)25-13-15/h4-10,15H,11-13H2,1-3H3,(H2,22,23)
• InChIKey: NEASNLYXEKHKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}-2-methylpropanamide
• IUPAC传统名: 2-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}-2-methylpropanamide
• 别名: 2-{4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 16.287096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.015512
• LogD (pH = 7.4): 4.015512
• Log P: 4.015512
• 摩尔折射率: 98.2679 cm^3
• 极化性: 38.17268 Å^3
• 极化表面积: 61.55 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.69
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 5