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

• ChemBase编号: 622260
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccccc1C)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H23N3O2/c1-16-4-2-3-5-19(16)15-25-13-12-24(11-9-21(25)26)22(27)18-6-7-20-17(14-18)8-10-23-20/h2-8,10,14,23H,9,11-13,15H2,1H3
• InChIKey: SYFWEGNKGRASPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.916163
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7917752
• LogD (pH = 7.4): 2.7917755
• Log P: 2.7917755
• 摩尔折射率: 106.1007 cm^3
• 极化性: 41.261288 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: 3.09
• LOG S: -4.08
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3