1-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)ethan-1-one

• ChemBase编号: 721978
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: c1(c2c(cncc2)ccc1)CN(Cc1ccc(C(=O)C)cc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H20N2O/c1-15(23)17-8-6-16(7-9-17)13-22(2)14-19-5-3-4-18-12-21-11-10-20(18)19/h3-12H,13-14H2,1-2H3
• InChIKey: XEVFOUMLNRKOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)ethanone
• 别名: 1-(4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.086916
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3594741
• LogD (pH = 7.4): 2.2031107
• Log P: 2.9685676
• 摩尔折射率: 93.9094 cm^3
• 极化性: 37.41527 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.85
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5