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

• ChemBase编号: 464989
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O3/c1-14-19(24-22(28-14)15-4-6-18(23)7-5-15)13-25-9-8-16-10-20(26-2)21(27-3)11-17(16)12-25/h4-7,10-11H,8-9,12-13H2,1-3H3
• InChIKey: ZSEOGMMNWZISQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 2.5521564
• LogD (pH = 7.4): 3.6789901
• Log P: 3.7540584
• 摩尔折射率: 116.1042 cm^3
• 极化性: 40.710682 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.01
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3