2-[4-(5-methyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase编号: 762253
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(C(=O)N2C(CC(=O)N3Cc4c(CC3)cccc4)COCC2)noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCOCC1CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O4/c1-14-10-18(21-27-14)20(25)23-8-9-26-13-17(23)11-19(24)22-7-6-15-4-2-3-5-16(15)12-22/h2-5,10,17H,6-9,11-13H2,1H3
• InChIKey: LUYCRWUBTVNZIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]ethanone
• 别名: 2-({4-[(5-methyl-3-isoxazolyl)carbonyl]-3-morpholinyl}acetyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.182229
• LogD (pH = 7.4): 1.182229
• Log P: 1.182229
• 摩尔折射率: 100.216 cm^3
• 极化性: 37.577034 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.04
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3