2-[3-(butylcarbamoyl)phenyl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 507394
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N(C)C)c(c2cc(C(=O)NCCCC)ccc2)nccc1
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C19H23N3O2/c1-4-5-11-21-18(23)15-9-6-8-14(13-15)17-16(10-7-12-20-17)19(24)22(2)3/h6-10,12-13H,4-5,11H2,1-3H3,(H,21,23)
• InChIKey: LWAHBUZWQMTOLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(butylcarbamoyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 2-[3-(butylcarbamoyl)phenyl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 2-{3-[(butylamino)carbonyl]phenyl}-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.892489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4823356
• LogD (pH = 7.4): 2.4848251
• Log P: 2.4848568
• 摩尔折射率: 95.3858 cm^3
• 极化性: 37.102764 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.52
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6