4-[(2-fluorophenyl)methyl]-1-[2-(1H-indol-3-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 506976
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: N1(C(=O)CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1ccccc1F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22FN3O2/c23-19-7-3-1-5-16(19)15-26-12-11-25(10-9-21(26)27)22(28)13-17-14-24-20-8-4-2-6-18(17)20/h1-8,14,24H,9-13,15H2
• InChIKey: HZTPBJMPCWXDNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.057808
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4012213
• LogD (pH = 7.4): 2.4012213
• Log P: 2.4012213
• 摩尔折射率: 105.3273 cm^3
• 极化性: 41.18623 Å^3
• 极化表面积: 56.41 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: 2.6
• LOG S: -3.73
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4