1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-methoxyethan-1-one

• ChemBase编号: 351180
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c12C(N(C(=O)COC)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COCC(=O)N1CCc2c(C1c1ccc(cc1F)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C21H21FN2O3/c1-26-12-19(25)24-10-9-15-14-5-3-4-6-18(14)23-20(15)21(24)16-8-7-13(27-2)11-17(16)22/h3-8,11,21,23H,9-10,12H2,1-2H3
• InChIKey: PCUAGUXQCQOJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-methoxyethanone
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-(methoxyacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.795338
• LogD (pH = 7.4): 2.795338
• Log P: 2.795338
• 摩尔折射率: 100.5613 cm^3
• 极化性: 39.50091 Å^3
• 极化表面积: 54.56 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2