3-[1-(2,6-dimethylpyridin-4-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase编号: 439019
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1cc(C)nc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-14-12-17(13-15(2)21-14)19(24)22(11-9-18(20)23)10-8-16-6-4-3-5-7-16/h3-7,12-13H,8-11H2,1-2H3,(H2,20,23)
• InChIKey: QRMXNVLRHLJQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylpyridin-4-yl)-N-(2-phenylethyl)formamido]propanamide
• IUPAC传统名: 3-[1-(2,6-dimethylpyridin-4-yl)-N-(2-phenylethyl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-2,6-dimethyl-N-(2-phenylethyl)isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 16.082113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.164471
• LogD (pH = 7.4): 1.2364917
• Log P: 1.2374939
• 摩尔折射率: 93.9297 cm^3
• 极化性: 35.80161 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.55
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 7