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

• ChemBase编号: 347396
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: O1c2c(CN(CC1CCCC)CCNC(=O)C(N1CCOCC1)c1cnccc1)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)C(c2cccnc2)N2CCOCC2)Cc2c(O1)cccc2
• InChI: InChI=1S/C26H36N4O3/c1-2-3-9-23-20-29(19-22-7-4-5-10-24(22)33-23)13-12-28-26(31)25(21-8-6-11-27-18-21)30-14-16-32-17-15-30/h4-8,10-11,18,23,25H,2-3,9,12-17,19-20H2,1H3,(H,28,31)
• InChIKey: ZNMOUOTVPYTQSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.20515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8709492
• LogD (pH = 7.4): 2.5286195
• Log P: 2.8272989
• 摩尔折射率: 129.3378 cm^3
• 极化性: 50.812202 Å^3
• 极化表面积: 66.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -2.2
• 极化表面积: 66.93 Å^2