(isoquinolin-5-ylmethyl)(methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 521495
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(oc(cc1)CN(Cc1c2c(cncc2)ccc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C21H24N2O2/c1-23(14-17-6-4-5-16-13-22-11-10-19(16)17)15-18-8-9-21(25-18)20-7-2-3-12-24-20/h4-6,8-11,13,20H,2-3,7,12,14-15H2,1H3
• InChIKey: SPHCLFYQFHUQPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: (isoquinolin-5-ylmethyl)methyl{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39059946
• LogD (pH = 7.4): 2.2384021
• Log P: 3.1770778
• 摩尔折射率: 99.1543 cm^3
• 极化性: 39.641415 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -3.44
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5