6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 485639
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(c1cnc(CC2Cc3c(OC2)c(OC)ccc3)cc1)N(C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1ccc(cn1)C(=O)N(C)C
• InChI: InChI=1S/C19H22N2O3/c1-21(2)19(22)15-7-8-16(20-11-15)10-13-9-14-5-4-6-17(23-3)18(14)24-12-13/h4-8,11,13H,9-10,12H2,1-3H3
• InChIKey: ODVSNPFXLJQICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0246332
• LogD (pH = 7.4): 2.0397456
• Log P: 2.0399418
• 摩尔折射率: 92.3537 cm^3
• 极化性: 35.221497 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.99
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4