3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]propanamide

• ChemBase编号: 765832
• 分子式: C20H25ClN2O3
• 平均质量: 376.8771
• 单一同位素质量: 376.15537035
• SMILES: c12c(CN(CCC(=O)NCCc3occc3)CC(O1)CC)ccc(c2)Cl
• Canonical SMILES: CCC1CN(CCC(=O)NCCc2ccco2)Cc2c(O1)cc(Cl)cc2
• InChI: InChI=1S/C20H25ClN2O3/c1-2-17-14-23(13-15-5-6-16(21)12-19(15)26-17)10-8-20(24)22-9-7-18-4-3-11-25-18/h3-6,11-12,17H,2,7-10,13-14H2,1H3,(H,22,24)
• InChIKey: MEYKXGAXMFPVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(furan-2-yl)ethyl]propanamide
• 别名: 3-(8-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(2-furyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.686338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98049706
• LogD (pH = 7.4): 2.667925
• Log P: 3.1049974
• 摩尔折射率: 102.2143 cm^3
• 极化性: 39.75852 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.7
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6