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

• ChemBase编号: 773073
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: N1(C(=O)CCN(Cc2[nH]c3c(c2)cccc3)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22FN3O/c22-18-6-3-4-16(12-18)14-25-11-10-24(9-8-21(25)26)15-19-13-17-5-1-2-7-20(17)23-19/h1-7,12-13,23H,8-11,14-15H2
• InChIKey: PUCPCQQUWJHIOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660708
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1625173
• LogD (pH = 7.4): 2.7196434
• Log P: 2.9844613
• 摩尔折射率: 100.8243 cm^3
• 极化性: 39.671875 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: 3.59
• LOG S: -3.35
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4