1-cyclohexyl-4-[2-(1H-imidazol-2-yl)benzoyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 322775
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C27H31N5O3/c33-25-18-31(27(34)24-12-5-4-11-23(24)26-29-14-15-30-26)16-22(35-19-20-8-6-7-13-28-20)17-32(25)21-9-2-1-3-10-21/h4-8,11-15,21-22H,1-3,9-10,16-19H2,(H,29,30)
• InChIKey: ZECACRZOROMGML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.353926
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9511477
• LogD (pH = 7.4): 2.5057108
• Log P: 2.524741
• 摩尔折射率: 142.3788 cm^3
• 极化性: 51.47898 Å^3
• 极化表面积: 91.42 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: 3.93
• LOG S: -5.06
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6