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

• ChemBase编号: 351744
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: O1c2c(CN(CC1CCCC)CCNC(=O)CSc1ccncc1)cccc2
• Canonical SMILES: CCCCC1CN(CCNC(=O)CSc2ccncc2)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H29N3O2S/c1-2-3-7-19-16-25(15-18-6-4-5-8-21(18)27-19)14-13-24-22(26)17-28-20-9-11-23-12-10-20/h4-6,8-12,19H,2-3,7,13-17H2,1H3,(H,24,26)
• InChIKey: PSWKWHYLGSWYAQ-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-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-[2-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[2-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.305462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4226875
• LogD (pH = 7.4): 3.0019813
• Log P: 3.2093296
• 摩尔折射率: 114.8818 cm^3
• 极化性: 45.008713 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -3.74
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7