(isoquinolin-5-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine

• ChemBase编号: 680601
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN(Cc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C24H25N3O2/c1-16-12-18(8-9-23(16)28-4)24-26-22(17(2)29-24)15-27(3)14-20-7-5-6-19-13-25-11-10-21(19)20/h5-13H,14-15H2,1-4H3
• InChIKey: QIBSHUPEVUKMPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• IUPAC传统名: (isoquinolin-5-ylmethyl)({[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl})methylamine
• 别名: (5-isoquinolinylmethyl){[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7304084
• LogD (pH = 7.4): 3.5185943
• Log P: 4.014365
• 摩尔折射率: 125.4495 cm^3
• 极化性: 45.93679 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.01
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5