N-[2-(5-methyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide

• ChemBase编号: 752414
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCc2ccc(cc2)C)c3)ncoc1C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)c1ncoc1C)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H25N3O3/c1-16-3-5-18(6-4-16)7-10-22(28)26-21-9-8-19-11-12-27(14-20(19)13-21)24(29)23-17(2)30-15-25-23/h3-6,8-9,13,15H,7,10-12,14H2,1-2H3,(H,26,28)
• InChIKey: FDRFRFMSQHWPJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-[2-(5-methyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(4-methylphenyl)propanamide
• 别名: N-{2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.081977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5929432
• LogD (pH = 7.4): 3.592943
• Log P: 3.5929432
• 摩尔折射率: 117.5662 cm^3
• 极化性: 43.379578 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.02
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5