2-{[4-(1,2-oxazolidine-2-carbonyl)-1,3-oxazol-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 741557
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2OCCC2)nc(oc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)N1CCCO1
• InChI: InChI=1S/C17H19N3O3/c21-17(20-7-3-9-23-20)15-12-22-16(18-15)11-19-8-6-13-4-1-2-5-14(13)10-19/h1-2,4-5,12H,3,6-11H2
• InChIKey: YMWQZGWYSFBLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1,2-oxazolidine-2-carbonyl)-1,3-oxazol-2-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[4-(1,2-oxazolidine-2-carbonyl)-1,3-oxazol-2-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[4-(2-isoxazolidinylcarbonyl)-1,3-oxazol-2-yl]methyl}-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): 0.800067
• LogD (pH = 7.4): 1.4005704
• Log P: 1.4174426
• 摩尔折射率: 85.3057 cm^3
• 极化性: 32.33655 Å^3
• 极化表面积: 58.81 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: 1.29
• LOG S: -0.94
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3