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

• ChemBase编号: 604058
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CN1CC(Oc2c(C1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1OC
• InChI: InChI=1S/C30H31N3O4/c1-35-21-11-12-25-23(15-21)24-17-33(14-13-26(24)31-25)30(34)19-32-16-20-7-3-5-9-27(20)37-29(18-32)22-8-4-6-10-28(22)36-2/h3-12,15,29,31H,13-14,16-19H2,1-2H3
• InChIKey: KSPWXIVBVRTOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[2-(2-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 8-methoxy-2-{[2-(2-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetyl}-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.234573
• LogD (pH = 7.4): 3.5865383
• Log P: 3.7271602
• 摩尔折射率: 143.0009 cm^3
• 极化性: 56.43966 Å^3
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -5.87
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 3