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

• ChemBase编号: 526684
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1c(noc1CN(CCN1Cc2c(CC1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(CCN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H26N4O3/c1-26(13-14-27-12-11-17-5-3-4-6-20(17)15-27)16-21-24-22(25-30-21)18-7-9-19(10-8-18)23(28)29-2/h3-10H,11-16H2,1-2H3
• InChIKey: RGLZBCHFWNJFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-({methyl[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• IUPAC传统名: methyl 4-[5-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate
• 别名: methyl 4-(5-{[[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl](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): 1.1632512
• LogD (pH = 7.4): 3.0830386
• Log P: 4.0614076
• 摩尔折射率: 127.9215 cm^3
• 极化性: 44.8626 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.71
• LOG S: -2.55
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7