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

• ChemBase编号: 735130
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H26N2O3/c1-23(2)18-7-4-15(5-8-18)11-21(24)22-13-16-10-17-6-9-19(25-3)12-20(17)26-14-16/h4-9,12,16H,10-11,13-14H2,1-3H3,(H,22,24)
• InChIKey: DUBWQSSLQDXGNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6722429
• LogD (pH = 7.4): 2.7652354
• Log P: 2.7665598
• 摩尔折射率: 103.4483 cm^3
• 极化性: 39.462837 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.17
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6