[7-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase编号: 499352
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: n1c(c2c3c(cc(c2)C)CC(O3)CN)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1cc(C)c2c(n1)c(OC)ccc2)C
• InChI: InChI=1S/C21H22N2O2/c1-12-7-14-10-15(11-22)25-21(14)17(8-12)18-9-13(2)16-5-4-6-19(24-3)20(16)23-18/h4-9,15H,10-11,22H2,1-3H3
• InChIKey: ANKCHQFRKPLRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [7-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC传统名: [7-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• 别名: 1-[7-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.19
• LOG S: -3.35
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.212486
• LogD (pH = 7.4): 2.2979853
• Log P: 4.1781483
• 摩尔折射率: 98.6819 cm^3
• 极化性: 40.967102 Å^3
• 极化表面积: 57.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1