3-[N-(2-phenylethyl)-1-5,6,7,8-tetrahydroquinolin-3-ylformamido]propanamide

• ChemBase编号: 620523
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N(CCC(=O)N)CCc2ccccc2)cc2c(nc1)CCCC2
• Canonical SMILES: NC(=O)CCN(C(=O)c1cnc2c(c1)CCCC2)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c22-20(25)11-13-24(12-10-16-6-2-1-3-7-16)21(26)18-14-17-8-4-5-9-19(17)23-15-18/h1-3,6-7,14-15H,4-5,8-13H2,(H2,22,25)
• InChIKey: FNGSCPQUSPLZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-(2-phenylethyl)-1-5,6,7,8-tetrahydroquinolin-3-ylformamido]propanamide
• IUPAC传统名: 3-[N-(2-phenylethyl)-1-5,6,7,8-tetrahydroquinolin-3-ylformamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-(2-phenylethyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.847244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2581494
• LogD (pH = 7.4): 2.3003561
• Log P: 2.3009238
• 摩尔折射率: 101.8051 cm^3
• 极化性: 38.754627 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: 2.0
• LOG S: -3.47
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 7