6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 627730
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: C(=O)(c1cnc(CC2Cc3c(OC2)cccc3)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)CC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C18H20N2O2/c1-20(2)18(21)15-7-8-16(19-11-15)10-13-9-14-5-3-4-6-17(14)22-12-13/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: QJOKQTMZZCDQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-(3,4-dihydro-2H-chromen-3-ylmethyl)-N,N-dimethylnicotinamide

理论计算性质

JChem

• 极化性: 32.69844 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1823044
• LogD (pH = 7.4): 2.1974168
• Log P: 2.1976132
• 摩尔折射率: 85.8905 cm^3

Provided by Chembridge

• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.92