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

• ChemBase编号: 439524
• 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)onc(c1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)c1onc(c1)C)CCc1ccc(cc1)C
• InChI: InChI=1S/C24H25N3O3/c1-16-3-5-18(6-4-16)7-10-23(28)25-21-9-8-19-11-12-27(15-20(19)14-21)24(29)22-13-17(2)26-30-22/h3-6,8-9,13-14H,7,10-12,15H2,1-2H3,(H,25,28)
• InChIKey: LIQBPEXHGMPHBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4815557
• LogD (pH = 7.4): 3.4815567
• Log P: 3.481557
• 摩尔折射率: 117.9901 cm^3
• 极化性: 43.379986 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: 1.96
• LOG S: -3.81
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5