2-{2-[(dimethylamino)methyl]phenoxy}-N-ethylpyridine-4-carboxamide

• ChemBase编号: 433836
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1cc(Oc2c(CN(C)C)cccc2)ncc1)NCC
• Canonical SMILES: CCNC(=O)c1ccnc(c1)Oc1ccccc1CN(C)C
• InChI: InChI=1S/C17H21N3O2/c1-4-18-17(21)13-9-10-19-16(11-13)22-15-8-6-5-7-14(15)12-20(2)3/h5-11H,4,12H2,1-3H3,(H,18,21)
• InChIKey: KSJNBRWGXCEJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(dimethylamino)methyl]phenoxy}-N-ethylpyridine-4-carboxamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]phenoxy}-N-ethylpyridine-4-carboxamide
• 别名: 2-{2-[(dimethylamino)methyl]phenoxy}-N-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.741379
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4347495
• LogD (pH = 7.4): 1.3392456
• Log P: 2.222839
• 摩尔折射率: 87.7218 cm^3
• 极化性: 33.32226 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.42
• LOG S: -2.6
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6