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

• ChemBase编号: 438782
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C27H31N5O3/c33-26-18-31(27(34)21-9-11-23(12-10-21)30-15-14-28-20-30)16-25(35-19-22-6-4-5-13-29-22)17-32(26)24-7-2-1-3-8-24/h4-6,9-15,20,24-25H,1-3,7-8,16-19H2
• InChIKey: XDRJLCCHVDHEGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402088
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8981284
• LogD (pH = 7.4): 2.348953
• Log P: 2.3816054
• 摩尔折射率: 142.2708 cm^3
• 极化性: 51.48083 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.55
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6