2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase编号: 398291
• 分子式: C29H28FN3O3
• 平均质量: 485.5493232
• 单一同位素质量: 485.21146999
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CC(Oc2c(C1)cccc2)c1c(F)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C29H28FN3O3/c1-35-20-10-11-25-22(14-20)23-16-33(13-12-26(23)31-25)29(34)18-32-15-19-6-2-5-9-27(19)36-28(17-32)21-7-3-4-8-24(21)30/h2-11,14,28,31H,12-13,15-18H2,1H3
• InChIKey: MRCHETQDTLPBMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC传统名: 2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone
• 别名: 2-{[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.842874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8207817
• LogD (pH = 7.4): 3.9516358
• Log P: 4.0275335
• 摩尔折射率: 136.7541 cm^3
• 极化性: 53.557087 Å^3
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.12
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 3