2-(dimethylamino)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide

• ChemBase编号: 476850
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: O1c2c(CC(C1)CNC(=O)CN(C)C)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CN(C)C
• InChI: InChI=1S/C15H22N2O3/c1-17(2)9-14(18)16-8-11-7-12-5-4-6-13(19-3)15(12)20-10-11/h4-6,11H,7-10H2,1-3H3,(H,16,18)
• InChIKey: URAGMQIRFJBSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]acetamide
• 别名: N~1~-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.325502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.277378
• LogD (pH = 7.4): 0.36066103
• Log P: 0.7156747
• 摩尔折射率: 77.7268 cm^3
• 极化性: 30.263092 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5