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

• ChemBase编号: 395098
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1c(C)c(C)nc2c1cc(C)cc2)CCc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-16-9-10-21-20(15-16)23(17(2)18(3)26-21)24(29)27(14-12-22(25)28)13-11-19-7-5-4-6-8-19/h4-10,15H,11-14H2,1-3H3,(H2,25,28)
• InChIKey: DKEXVIYLPMBQJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.57

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.19864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.496254
• LogD (pH = 7.4): 3.5081398
• Log P: 3.5082936
• 摩尔折射率: 115.4988 cm^3
• 极化性: 45.102226 Å^3
• 极化表面积: 76.29 Å^2