methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[7-methyl-2-(morpholin-4-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 794365
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(cc2c(n1)cc(cc2)C)CN(Cc1nnc(o1)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cc2ccc(cc2nc1N1CCOCC1)C)Cc1nnc(o1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-4-5-16-11-17(12-24(3)13-19-23-22-15(2)27-19)20(21-18(16)10-14)25-6-8-26-9-7-25/h4-5,10-11H,6-9,12-13H2,1-3H3
• InChIKey: GNXOTPWFIZHXAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.332991
• LogD (pH = 7.4): 1.955263
• Log P: 1.9718636
• 摩尔折射率: 106.6857 cm^3
• 极化性: 40.67616 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -1.49
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 5