3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(methylsulfanyl)propyl]propanamide

• ChemBase编号: 428234
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCCSC
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCCSC)Cc2c(O1)cccc2
• InChI: InChI=1S/C20H32N2O2S/c1-3-4-9-18-16-22(13-11-20(23)21-12-7-14-25-2)15-17-8-5-6-10-19(17)24-18/h5-6,8,10,18H,3-4,7,9,11-16H2,1-2H3,(H,21,23)
• InChIKey: JBPFBDMXRKHTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[3-(methylsulfanyl)propyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[3-(methylsulfanyl)propyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[3-(methylthio)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.832171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.66703
• LogD (pH = 7.4): 2.4158638
• Log P: 3.553647
• 摩尔折射率: 106.5799 cm^3
• 极化性: 41.853283 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.09
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7