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

• ChemBase编号: 462071
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C22H23ClN2O3/c1-14-19(13-25-10-9-17-16(12-25)5-4-6-18(17)23)24-22(28-14)15-7-8-20(26-2)21(11-15)27-3/h4-8,11H,9-10,12-13H2,1-3H3
• InChIKey: CZMCQSNZIIFZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5-chloro-2-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,4-dihydro-1H-isoquinoline
• 别名: 5-chloro-2-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-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): 3.1521785
• LogD (pH = 7.4): 4.160991
• Log P: 4.215401
• 摩尔折射率: 120.6926 cm^3
• 极化性: 42.91922 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: 4.47
• LOG S: -4.03
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3