[(2-fluoro-5-methoxyphenyl)methyl][2-(1H-imidazol-1-yl)ethyl]methylamine

• ChemBase编号: 537442
• 分子式: C14H18FN3O
• 平均质量: 263.3106232
• 单一同位素质量: 263.14339043
• SMILES: c1(c(ccc(c1)OC)F)CN(CCn1cncc1)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCn1cncc1)C)F
• InChI: InChI=1S/C14H18FN3O/c1-17(7-8-18-6-5-16-11-18)10-12-9-13(19-2)3-4-14(12)15/h3-6,9,11H,7-8,10H2,1-2H3
• InChIKey: NFCSNVYXLFXMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl][2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl][2-(imidazol-1-yl)ethyl]methylamine
• 别名: (2-fluoro-5-methoxybenzyl)[2-(1H-imidazol-1-yl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28607798
• LogD (pH = 7.4): 1.4549487
• Log P: 1.8066002
• 摩尔折射率: 73.2208 cm^3
• 极化性: 27.722988 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -1.82
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6