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

• ChemBase编号: 402632
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: N1(C(=O)CN(Cc2c3nccnc3ccc2)CC(C1)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: O=C1CN(CC(CN1CC1CCOCC1)OCc1ccccn1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H31N5O3/c32-25-18-30(15-21-4-3-6-24-26(21)29-11-10-28-24)16-23(34-19-22-5-1-2-9-27-22)17-31(25)14-20-7-12-33-13-8-20/h1-6,9-11,20,23H,7-8,12-19H2
• InChIKey: SAZSTYNZDWPYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.12154798
• LogD (pH = 7.4): 1.1110693
• Log P: 1.210194
• 摩尔折射率: 127.665 cm^3
• 极化性: 51.34648 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.28
• LOG S: -1.56
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 7