6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]isoquinolin-3-amine

• ChemBase编号: 632418
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: c12c(c3cc4cc(ncc4cc3)N)cc(cc1CC(O2)CN)C
• Canonical SMILES: NCC1Cc2c(O1)c(cc(c2)C)c1ccc2c(c1)cc(nc2)N
• InChI: InChI=1S/C19H19N3O/c1-11-4-15-7-16(9-20)23-19(15)17(5-11)12-2-3-13-10-22-18(21)8-14(13)6-12/h2-6,8,10,16H,7,9,20H2,1H3,(H2,21,22)
• InChIKey: HDAPEAHVJMCKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]isoquinolin-3-amine
• IUPAC传统名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]isoquinolin-3-amine
• 别名: 6-[2-(aminomethyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]isoquinolin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1837438
• LogD (pH = 7.4): 0.8630734
• Log P: 2.8162289
• 摩尔折射率: 92.9354 cm^3
• 极化性: 37.828533 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.67
• LOG S: -2.7
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 2