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

• ChemBase编号: 344660
• 分子式: C28H31FN2O4
• 平均质量: 478.5551432
• 单一同位素质量: 478.2267857
• SMILES: C1(Oc2c(CN(C1)CCC(=O)NCCc1cc(c(cc1)OC)OC)cccc2)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)CCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H31FN2O4/c1-33-25-12-11-20(17-26(25)34-2)13-15-30-28(32)14-16-31-18-21-7-3-6-10-24(21)35-27(19-31)22-8-4-5-9-23(22)29/h3-12,17,27H,13-16,18-19H2,1-2H3,(H,30,32)
• InChIKey: XFBIRGQAJLGFSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.904881
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9216386
• LogD (pH = 7.4): 3.6797009
• Log P: 4.34191
• 摩尔折射率: 133.391 cm^3
• 极化性: 51.610462 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.43
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7