1-cyclohexyl-6-hydroxy-4-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 547279
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(=O)N(CC(C1)O)C1CCCCC1
• Canonical SMILES: OC1CN(CC(=O)N(C1)C1CCCCC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H29N3O2/c1-22-11-16(19-9-5-6-10-20(19)22)12-23-13-18(25)14-24(21(26)15-23)17-7-3-2-4-8-17/h5-6,9-11,17-18,25H,2-4,7-8,12-15H2,1H3
• InChIKey: YDWJJFVLEFSRIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-hydroxy-4-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-hydroxy-4-[(1-methylindol-3-yl)methyl]-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-hydroxy-4-[(1-methyl-1H-indol-3-yl)methyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.495262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45989552
• LogD (pH = 7.4): 2.052874
• Log P: 2.352884
• 摩尔折射率: 103.2918 cm^3
• 极化性: 41.296898 Å^3
• 极化表面积: 48.71 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -2.9
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 3