methyl 4-[5-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase编号: 666488
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1c(noc1CN(CC1N(Cc2c(C1)cccc2)C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C23H26N4O3/c1-26(14-20-12-18-6-4-5-7-19(18)13-27(20)2)15-21-24-22(25-30-21)16-8-10-17(11-9-16)23(28)29-3/h4-11,20H,12-15H2,1-3H3
• InChIKey: GMCWQRSXSBXFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-[5-({methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0574919
• LogD (pH = 7.4): 3.09867
• Log P: 4.122118
• 摩尔折射率: 127.5917 cm^3
• 极化性: 44.86234 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.87
• LOG S: -2.39
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6