3-(4-methylphenyl)-N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase编号: 860173
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)CCN2OCCC2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)CCN1CCCO1)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H31N3O3/c1-19-3-5-20(6-4-19)7-10-24(29)26-23-9-8-21-11-14-27(18-22(21)17-23)25(30)12-15-28-13-2-16-31-28/h3-6,8-9,17H,2,7,10-16,18H2,1H3,(H,26,29)
• InChIKey: IYOMSZSAGKYVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC传统名: 3-(4-methylphenyl)-N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}propanamide
• 别名: N-{2-[3-(2-isoxazolidinyl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.081993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8413093
• LogD (pH = 7.4): 2.8414745
• Log P: 2.8414767
• 摩尔折射率: 123.3856 cm^3
• 极化性: 46.944286 Å^3
• 极化表面积: 61.88 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: 3.15
• LOG S: -4.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7