3-ethyl-2-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-indole

• ChemBase编号: 821921
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN3O/c1-2-18-19-9-4-6-11-21(19)25-22(18)23(28)27-13-7-12-26(14-15-27)16-17-8-3-5-10-20(17)24/h3-6,8-11,25H,2,7,12-16H2,1H3
• InChIKey: OJLOAFRTJDJXPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-2-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-indole
• IUPAC传统名: 3-ethyl-2-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-1H-indole
• 别名: 3-ethyl-2-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.402115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.453762
• LogD (pH = 7.4): 3.8582914
• Log P: 4.022246
• 摩尔折射率: 111.2805 cm^3
• 极化性: 43.07158 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.37
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4