1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-methoxypropan-1-one

• ChemBase编号: 765149
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: c12C(N(C(=O)CCOC)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: COCCC(=O)N1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C21H20F2N2O2/c1-27-11-9-19(26)25-10-8-15-14-4-2-3-5-18(14)24-20(15)21(25)16-12-13(22)6-7-17(16)23/h2-7,12,21,24H,8-11H2,1H3
• InChIKey: MLFCWHIQRNTBLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-methoxypropan-1-one
• IUPAC传统名: 1-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-methoxypropan-1-one
• 别名: 1-(2,5-difluorophenyl)-2-(3-methoxypropanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177917
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3327239
• LogD (pH = 7.4): 3.3327239
• Log P: 3.3327239
• 摩尔折射率: 99.0139 cm^3
• 极化性: 38.488625 Å^3
• 极化表面积: 45.33 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: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.2
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3