methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine

• ChemBase编号: 556750
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1(c(ncc1)C)CCN(Cc1cc(OCc2ncccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)OCc1ccccn1)CCn1ccnc1C
• InChI: InChI=1S/C20H24N4O/c1-17-21-10-11-24(17)13-12-23(2)15-18-6-5-8-20(14-18)25-16-19-7-3-4-9-22-19/h3-11,14H,12-13,15-16H2,1-2H3
• InChIKey: ILPAMBBPNVJDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl]{[3-(pyridin-2-ylmethoxy)phenyl]methyl}amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[3-(pyridin-2-ylmethoxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1739924
• LogD (pH = 7.4): 1.1268463
• Log P: 2.3752356
• 摩尔折射率: 99.3786 cm^3
• 极化性: 38.529015 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.16
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8