4-[(2-chlorophenyl)methyl]-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 699387
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: N1(C(=O)CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1Cl)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H20ClN3O2/c22-18-4-2-1-3-17(18)14-25-12-11-24(10-8-20(25)26)21(27)16-6-5-15-7-9-23-19(15)13-16/h1-7,9,13,23H,8,10-12,14H2
• InChIKey: FMIYTDWVWDHKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chlorophenyl)methyl]-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-chlorophenyl)methyl]-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(2-chlorobenzyl)-1-(1H-indol-6-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.055791
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8823986
• LogD (pH = 7.4): 2.8823986
• Log P: 2.8823986
• 摩尔折射率: 105.8643 cm^3
• 极化性: 41.348995 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.25
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3