N-[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]-N-methylacetamide

• ChemBase编号: 643436
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: N(C(=O)C)(c1ccc(CC2Cc3c(OC2)cccc3)cc1)C
• Canonical SMILES: CC(=O)N(c1ccc(cc1)CC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C19H21NO2/c1-14(21)20(2)18-9-7-15(8-10-18)11-16-12-17-5-3-4-6-19(17)22-13-16/h3-10,16H,11-13H2,1-2H3
• InChIKey: MFOMMKFDBQZFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]-N-methylacetamide
• IUPAC传统名: N-[4-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)phenyl]-N-methylacetamide
• 别名: N-[4-(3,4-dihydro-2H-chromen-3-ylmethyl)phenyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3451536
• LogD (pH = 7.4): 3.3451536
• Log P: 3.3451536
• 摩尔折射率: 87.5783 cm^3
• 极化性: 33.809986 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.45
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3