[(8-methoxyquinolin-5-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine

• ChemBase编号: 751303
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(oc(cc1)CN(Cc1c2c(nccc2)c(cc1)OC)C)C1OCCCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1ccc(o1)C1CCCCO1)C
• InChI: InChI=1S/C22H26N2O3/c1-24(15-17-9-11-20(27-17)19-7-3-4-13-26-19)14-16-8-10-21(25-2)22-18(16)6-5-12-23-22/h5-6,8-12,19H,3-4,7,13-15H2,1-2H3
• InChIKey: KKEQUIWOZMDUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-methoxyquinolin-5-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• IUPAC传统名: [(8-methoxyquinolin-5-yl)methyl](methyl){[5-(oxan-2-yl)furan-2-yl]methyl}amine
• 别名: 1-(8-methoxyquinolin-5-yl)-N-methyl-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.71771866
• LogD (pH = 7.4): 2.4909797
• Log P: 3.4052567
• 摩尔折射率: 105.2455 cm^3
• 极化性: 42.147152 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.56
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6