1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 845297
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(=O)N(Cc2c(F)cccc2)CC1)C)C
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1F)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C23H24FN3O2/c1-15-16(2)25-22-18(15)7-5-8-19(22)23(29)26-11-10-21(28)27(13-12-26)14-17-6-3-4-9-20(17)24/h3-9,25H,10-14H2,1-2H3
• InChIKey: LQUDHLDCCBUTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-(2-fluorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 16.083918
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1340384
• LogD (pH = 7.4): 3.1340387
• Log P: 3.1340387
• 摩尔折射率: 111.4668 cm^3
• 极化性: 42.66114 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.84
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3