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

• ChemBase编号: 518458
• 分子式: C21H22ClN3O4
• 平均质量: 415.87008
• 单一同位素质量: 415.12988388
• SMILES: c1(nc(on1)CN1Cc2c(CC1)c(Cl)ccc2)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C21H22ClN3O4/c1-26-17-8-7-15(19(27-2)20(17)28-3)21-23-18(29-24-21)12-25-10-9-14-13(11-25)5-4-6-16(14)22/h4-8H,9-12H2,1-3H3
• InChIKey: YRAKDGQXJSBZCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3579457
• LogD (pH = 7.4): 3.9638515
• Log P: 3.9810066
• 摩尔折射率: 122.0715 cm^3
• 极化性: 42.83901 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.17
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 3