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

• ChemBase编号: 443800
• 分子式: C24H25N3O4
• 平均质量: 419.473
• 单一同位素质量: 419.1845063
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCc2c(OC)cccc2)c3)c(nco1)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1ocnc1C
• InChI: InChI=1S/C24H25N3O4/c1-16-23(31-15-25-16)24(29)27-12-11-17-7-9-20(13-19(17)14-27)26-22(28)10-8-18-5-3-4-6-21(18)30-2/h3-7,9,13,15H,8,10-12,14H2,1-2H3,(H,26,28)
• InChIKey: JGONFLOGONVCAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.081905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.38781
• LogD (pH = 7.4): 2.38781
• Log P: 2.3878102
• 摩尔折射率: 118.6795 cm^3
• 极化性: 44.14454 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.79
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5