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

• ChemBase编号: 389102
• 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)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22FN3O2/c23-18-5-3-4-16(12-18)15-26-11-10-25(9-8-21(26)27)22(28)13-17-14-24-20-7-2-1-6-19(17)20/h1-7,12,14,24H,8-11,13,15H2
• InChIKey: ZOOPZLKLYQVQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-[2-(1H-indol-3-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-[2-(1H-indol-3-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(3-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: 41.186367 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: -3.79
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4