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

• ChemBase编号: 393859
• 分子式: C19H21NO3
• 平均质量: 311.37494
• 单一同位素质量: 311.15214354
• SMILES: c12OCC(Cc3c(C(=O)NC)cccc3)Cc1ccc(c2)OC
• Canonical SMILES: CNC(=O)c1ccccc1CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C19H21NO3/c1-20-19(21)17-6-4-3-5-14(17)9-13-10-15-7-8-16(22-2)11-18(15)23-12-13/h3-8,11,13H,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: IOULQMAIHDAPQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.160022
• LogD (pH = 7.4): 3.1600223
• Log P: 3.1600223
• 摩尔折射率: 90.0377 cm^3
• 极化性: 34.27063 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: 3.22
• LOG S: -4.22
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4