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

• ChemBase编号: 451545
• 分子式: C19H21NO2
• 平均质量: 295.37554
• 单一同位素质量: 295.15722892
• SMILES: O1c2c(CC(C1)Cc1ccc(CC(=O)NC)cc1)cccc2
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)CC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H21NO2/c1-20-19(21)12-15-8-6-14(7-9-15)10-16-11-17-4-2-3-5-18(17)22-13-16/h2-9,16H,10-13H2,1H3,(H,20,21)
• InChIKey: MMIIZOXNNYKEDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.908562
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.297859
• LogD (pH = 7.4): 3.297859
• Log P: 3.297859
• 摩尔折射率: 87.6259 cm^3
• 极化性: 33.820827 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.0
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4