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

• ChemBase编号: 676897
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N(C)C)c(nccc1)CC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C19H22N2O3/c1-21(2)19(22)15-7-5-9-20-16(15)11-13-10-14-6-4-8-17(23-3)18(14)24-12-13/h4-9,13H,10-12H2,1-3H3
• InChIKey: PXSTZWHKEDXJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0158873
• LogD (pH = 7.4): 2.03963
• Log P: 2.0399418
• 摩尔折射率: 92.3537 cm^3
• 极化性: 35.222282 Å^3
• 极化表面积: 51.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.99
• 极化表面积: 51.66 Å^2