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

• ChemBase编号: 787268
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(N(C)C)Cc1ccc(CC2Cc3c(OC2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cc1)CC(=O)N(C)C
• InChI: InChI=1S/C21H25NO3/c1-22(2)21(23)12-16-6-4-15(5-7-16)10-17-11-18-8-9-19(24-3)13-20(18)25-14-17/h4-9,13,17H,10-12,14H2,1-3H3
• InChIKey: UTOXLKAQMPNOPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3638637
• LogD (pH = 7.4): 3.3638637
• Log P: 3.3638637
• 摩尔折射率: 98.9858 cm^3
• 极化性: 38.171383 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.32
• LOG S: -4.51
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5