N,N-dimethyl-4-{[2-(quinolin-2-yl)-1H-imidazol-1-yl]methyl}oxan-4-amine

• ChemBase编号: 507249
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(c2nc3c(cc2)cccc3)ncc1)CC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)Cn1ccnc1c1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C20H24N4O/c1-23(2)20(9-13-25-14-10-20)15-24-12-11-21-19(24)18-8-7-16-5-3-4-6-17(16)22-18/h3-8,11-12H,9-10,13-15H2,1-2H3
• InChIKey: FAFYIJHDRPENKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[2-(quinolin-2-yl)-1H-imidazol-1-yl]methyl}oxan-4-amine
• IUPAC传统名: N,N-dimethyl-4-{[2-(quinolin-2-yl)imidazol-1-yl]methyl}oxan-4-amine
• 别名: N,N-dimethyl-4-[(2-quinolin-2-yl-1H-imidazol-1-yl)methyl]tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8912214
• LogD (pH = 7.4): 0.16324084
• Log P: 2.5503263
• 摩尔折射率: 108.9446 cm^3
• 极化性: 40.228394 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.41
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4