1-{4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 315880
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H24FN3O2/c1-20-16(11-14-10-15(19)4-5-17(14)20)12-21-6-3-7-22(9-8-21)18(23)13-24-2/h4-5,10-11H,3,6-9,12-13H2,1-2H3
• InChIKey: BQSARXQPELALHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[(5-fluoro-1-methylindol-2-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• 别名: 5-fluoro-2-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1-methyl-1H-indole

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 1.79
• LOG S: -3.16
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.73256975
• LogD (pH = 7.4): 0.9051148
• Log P: 1.2596358
• 摩尔折射率: 92.3179 cm^3
• 极化性: 36.2101 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.82484
• 质子受体: 3
• 质子供体: 0