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

• ChemBase编号: 452880
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)CCC(=O)NCCc1ncccc1
• Canonical SMILES: CCCCC1CN(CCC(=O)NCCc2ccccn2)Cc2c(O1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-2-3-10-21-18-26(17-19-8-4-5-11-22(19)28-21)16-13-23(27)25-15-12-20-9-6-7-14-24-20/h4-9,11,14,21H,2-3,10,12-13,15-18H2,1H3,(H,25,27)
• InChIKey: CGOBJTDCFNXHCP-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-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-(2-butyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.54578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44008175
• LogD (pH = 7.4): 2.232328
• Log P: 3.3706958
• 摩尔折射率: 111.3755 cm^3
• 极化性: 43.808414 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: 3.97
• LOG S: -5.18
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7