1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 530691
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: N1(C(=O)c2c3nccnc3ccc2)CC(=O)N(CC(C1)OCc1cnccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1cccnc1)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C26H29N5O4/c32-24-17-31(26(33)22-4-1-5-23-25(22)29-10-9-28-23)16-21(35-18-20-3-2-8-27-13-20)15-30(24)14-19-6-11-34-12-7-19/h1-5,8-10,13,19,21H,6-7,11-12,14-18H2
• InChIKey: RARGNZGGZWWGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one
• 别名: 6-(3-pyridinylmethoxy)-4-(5-quinoxalinylcarbonyl)-1-(tetrahydro-2H-pyran-4-ylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.433125
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.4251667
• LogD (pH = 7.4): 0.4844924
• Log P: 0.48531777
• 摩尔折射率: 128.5163 cm^3
• 极化性: 50.82532 Å^3
• 极化表面积: 97.75 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: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.88
• 极化表面积: 97.75 Å^2
• 可自由旋转的化学键: 6