N-{4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}acetamide

• ChemBase编号: 753333
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C19H21NO3/c1-13(21)20-17-6-3-14(4-7-17)9-15-10-16-5-8-18(22-2)11-19(16)23-12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: WNBMUZATNGGBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]phenyl}acetamide
• 别名: N-{4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.686645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3234162
• LogD (pH = 7.4): 3.3234162
• Log P: 3.3234162
• 摩尔折射率: 90.9256 cm^3
• 极化性: 34.47628 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.41
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4