1-cyclohexyl-4-(1H-imidazol-2-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 413078
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)CN(Cc2ncc[nH]2)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1cccnc1)Cc1[nH]ccn1
• InChI: InChI=1S/C21H29N5O2/c27-21-15-25(14-20-23-9-10-24-20)12-19(28-16-17-5-4-8-22-11-17)13-26(21)18-6-2-1-3-7-18/h4-5,8-11,18-19H,1-3,6-7,12-16H2,(H,23,24)
• InChIKey: XLQRBWXVIJHJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(1H-imidazol-2-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(1H-imidazol-2-ylmethyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-(1H-imidazol-2-ylmethyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 12.618094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40400252
• LogD (pH = 7.4): 1.1071477
• Log P: 1.1350697
• 摩尔折射率: 106.7973 cm^3
• 极化性: 41.7452 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.41
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6