2-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 382218
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1c(c(oc1c1occc1)C)CN1C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)Cc1nc(oc1C)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c1-13-16-11-20(25-4)19(24-3)10-15(16)7-8-23(13)12-17-14(2)27-21(22-17)18-6-5-9-26-18/h5-6,9-11,13H,7-8,12H2,1-4H3
• InChIKey: USZQNUMNSWHIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-1-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): 1.8485229
• LogD (pH = 7.4): 3.0064464
• Log P: 3.0881782
• 摩尔折射率: 112.6975 cm^3
• 极化性: 39.782238 Å^3
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.54
• 极化表面积: 60.87 Å^2
• 可自由旋转的化学键: 5