methyl 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzoate

• ChemBase编号: 350858
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: C(=O)(c1ccc(CN(Cc2c3c(cncc3)ccc2)C)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C20H20N2O2/c1-22(13-15-6-8-16(9-7-15)20(23)24-2)14-18-5-3-4-17-12-21-11-10-19(17)18/h3-12H,13-14H2,1-2H3
• InChIKey: BVYNRPAAVHZHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}benzoate
• 别名: methyl 4-{[(5-isoquinolinylmethyl)(methyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3347928
• LogD (pH = 7.4): 2.1230917
• Log P: 3.414397
• 摩尔折射率: 95.5319 cm^3
• 极化性: 38.048393 Å^3
• 极化表面积: 42.43 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.57
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6