methyl({[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl})[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 770255
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN(Cc1oc(cc1)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cc2ccc(cc2nc1N1CCOCC1)C)Cc1ccc(o1)C
• InChI: InChI=1S/C22H27N3O2/c1-16-4-6-18-13-19(14-24(3)15-20-7-5-17(2)27-20)22(23-21(18)12-16)25-8-10-26-11-9-25/h4-7,12-13H,8-11,14-15H2,1-3H3
• InChIKey: IIAJKHMHBXPJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl})[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: methyl({[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl})[(5-methylfuran-2-yl)methyl]amine
• 别名: N-methyl-1-(5-methyl-2-furyl)-N-[(7-methyl-2-morpholin-4-ylquinolin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0738046
• LogD (pH = 7.4): 3.7146494
• Log P: 4.054001
• 摩尔折射率: 109.533 cm^3
• 极化性: 42.456547 Å^3
• 极化表面积: 41.74 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: 2.36
• LOG S: -2.87
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5