6,7-dimethoxy-2-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 671109
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)cc(no1)C(C)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C18H22N2O4/c1-11(2)14-9-17(24-19-14)18(21)20-6-5-12-7-15(22-3)16(23-4)8-13(12)10-20/h7-9,11H,5-6,10H2,1-4H3
• InChIKey: OUKUFQRVOHOWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(3-isopropyl-1,2-oxazole-5-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(3-isopropyl-5-isoxazolyl)carbonyl]-6,7-dimethoxy-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): 2.3796954
• LogD (pH = 7.4): 2.3796961
• Log P: 2.3796961
• 摩尔折射率: 90.8908 cm^3
• 极化性: 34.053543 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.51
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4