N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(2,3-dimethylphenyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 464232
• 分子式: C24H24N2O3
• 平均质量: 388.45896
• 单一同位素质量: 388.17869264
• SMILES: C(=O)(c1cnc(c2c(c(ccc2)C)C)cc1)N(CC1Oc2c(OC1)cccc2)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cccc(c1C)C)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C24H24N2O3/c1-16-7-6-8-20(17(16)2)21-12-11-18(13-25-21)24(27)26(3)14-19-15-28-22-9-4-5-10-23(22)29-19/h4-13,19H,14-15H2,1-3H3
• InChIKey: XTPFMOMRRWEITQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(2,3-dimethylphenyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(2,3-dimethylphenyl)-N-methylpyridine-3-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6-(2,3-dimethylphenyl)-N-methylnicotinamide

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4873157
• LogD (pH = 7.4): 4.488095
• Log P: 4.488105
• 摩尔折射率: 112.3361 cm^3
• 极化性: 44.341366 Å^3

Provided by Chembridge

• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -5.07