2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 375478
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CC(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: CCCCC1CN(CC(=O)NCC(c2ccccn2)N2CCOCC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H36N4O3/c1-2-3-9-22-19-29(18-21-8-4-5-11-25(21)33-22)20-26(31)28-17-24(23-10-6-7-12-27-23)30-13-15-32-16-14-30/h4-8,10-12,22,24H,2-3,9,13-20H2,1H3,(H,28,31)
• InChIKey: QLVBANFTXXFIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.327066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5988752
• LogD (pH = 7.4): 2.8236785
• Log P: 2.9087708
• 摩尔折射率: 128.8156 cm^3
• 极化性: 50.814205 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.82
• LOG S: -2.83
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7