5-fluoro-3-methyl-2-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-indole

• ChemBase编号: 494891
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H22FN3O/c1-15-18-14-16(22)8-9-19(18)23-20(15)21(26)25-11-5-10-24(12-13-25)17-6-3-2-4-7-17/h2-4,6-9,14,23H,5,10-13H2,1H3
• InChIKey: MNMBGASJOPENFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-(4-phenyl-1,4-diazepane-1-carbonyl)-1H-indole
• 别名: 5-fluoro-3-methyl-2-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 13.560169
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.660926
• LogD (pH = 7.4): 3.7431679
• Log P: 3.7443242
• 摩尔折射率: 102.5654 cm^3
• 极化性: 38.998566 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.67
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2