[(5-fluoro-1-methyl-1H-indol-2-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 732302
• 分子式: C18H23FN4
• 平均质量: 314.4004232
• 单一同位素质量: 314.19067498
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1cc2c(n1C)ccc(c2)F)CCCc1nccn1C
• InChI: InChI=1S/C18H23FN4/c1-21(9-4-5-18-20-8-10-22(18)2)13-16-12-14-11-15(19)6-7-17(14)23(16)3/h6-8,10-12H,4-5,9,13H2,1-3H3
• InChIKey: CCKHLIWXXIRQNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1-methyl-1H-indol-2-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(5-fluoro-1-methylindol-2-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3989947
• LogD (pH = 7.4): 0.77606535
• Log P: 2.7283032
• 摩尔折射率: 91.9233 cm^3
• 极化性: 35.768997 Å^3
• 极化表面积: 25.99 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: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.72
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 6