4-[(2-chlorophenyl)methyl]-1-(quinolin-8-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 342177
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: N1(C(=O)CCN(Cc2c3ncccc3ccc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1Cl)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H22ClN3O/c23-20-9-2-1-5-18(20)16-26-14-13-25(12-10-21(26)27)15-19-7-3-6-17-8-4-11-24-22(17)19/h1-9,11H,10,12-16H2
• InChIKey: DBGCQPSBPCAPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-(quinolin-8-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-(quinolin-8-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-1-(8-quinolinylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2633694
• LogD (pH = 7.4): 3.0041914
• Log P: 3.5846956
• 摩尔折射率: 108.37 cm^3
• 极化性: 43.313423 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4