6-{4-[(dimethylamino)methyl]phenoxy}-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 560538
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1cnc(Oc2ccc(CN(C)C)cc2)cc1)N(CC)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)Oc1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C18H23N3O2/c1-5-21(4)18(22)15-8-11-17(19-12-15)23-16-9-6-14(7-10-16)13-20(2)3/h6-12H,5,13H2,1-4H3
• InChIKey: PXFLHSDOHAJADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(dimethylamino)methyl]phenoxy}-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(dimethylamino)methyl]phenoxy}-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-{4-[(dimethylamino)methyl]phenoxy}-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.60321146
• LogD (pH = 7.4): 1.0912896
• Log P: 2.4465153
• 摩尔折射率: 92.6185 cm^3
• 极化性: 35.164623 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.74
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6