(isoquinolin-5-ylmethyl)(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 336009
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: c1(oc(cc1)C)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1ccc(o1)C
• InChI: InChI=1S/C17H18N2O/c1-13-6-7-16(20-13)12-19(2)11-15-5-3-4-14-10-18-9-8-17(14)15/h3-10H,11-12H2,1-2H3
• InChIKey: OISIPLFKCYRBLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: (5-isoquinolinylmethyl)methyl[(5-methyl-2-furyl)methyl]amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.88
• 极化表面积: 29.27 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.25881517
• LogD (pH = 7.4): 1.5723324
• Log P: 2.670728
• 摩尔折射率: 81.0472 cm^3
• 极化性: 32.270897 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4