1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 449330
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(=O)CN(Cc2c3nccnc3ccc2)CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H31N5O2/c32-25-18-30(15-20-7-6-11-24-26(20)29-14-13-28-24)16-23(33-19-21-8-4-5-12-27-21)17-31(25)22-9-2-1-3-10-22/h4-8,11-14,22-23H,1-3,9-10,15-19H2
• InChIKey: DCFSRGGZSKQZSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-(pyridin-2-ylmethoxy)-4-(quinoxalin-5-ylmethyl)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-(2-pyridinylmethoxy)-4-(5-quinoxalinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1765916
• LogD (pH = 7.4): 2.4701807
• Log P: 2.5876777
• 摩尔折射率: 125.3857 cm^3
• 极化性: 50.663715 Å^3
• 极化表面积: 71.45 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: 3.97
• LOG S: -3.38
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6