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

• ChemBase编号: 383518
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: O1c2c(CC(C1)Cc1ccc(CC(=O)N)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cc1)CC(=O)N
• InChI: InChI=1S/C19H21NO3/c1-22-17-4-2-3-16-10-15(12-23-19(16)17)9-13-5-7-14(8-6-13)11-18(20)21/h2-8,15H,9-12H2,1H3,(H2,20,21)
• InChIKey: LIDAJJUGYZHOFX-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}acetamide
• IUPAC传统名: 2-{4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}acetamide
• 别名: 2-{4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 16.278996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9165115
• LogD (pH = 7.4): 2.9165115
• Log P: 2.9165115
• 摩尔折射率: 89.1924 cm^3
• 极化性: 34.48838 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: 2.83
• LOG S: -3.89
• 极化表面积: 61.55 Å^2
• 可自由旋转的化学键: 5