5-chloro-2-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 753958
• 分子式: C21H20ClFN2O2
• 平均质量: 386.8471032
• 单一同位素质量: 386.11973379
• SMILES: c1(nc(c(o1)C)CN1Cc2c(CC1)c(Cl)ccc2)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)CN1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C21H20ClFN2O2/c1-13-20(12-25-9-8-16-14(11-25)4-3-5-18(16)22)24-21(27-13)17-7-6-15(26-2)10-19(17)23/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: HQRSCIHUDAZRDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-2-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5220096
• LogD (pH = 7.4): 4.469741
• Log P: 4.5157743
• 摩尔折射率: 114.4458 cm^3
• 极化性: 40.070995 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.98
• LOG S: -4.45
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3