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

• ChemBase编号: 346737
• 分子式: C25H23FN2O2S
• 平均质量: 434.5257232
• 单一同位素质量: 434.14642721
• SMILES: c12C(N(C(=O)CCc3sccc3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCc1cccs1
• InChI: InChI=1S/C25H23FN2O2S/c1-30-16-8-10-20(21(26)15-16)25-24-19(18-6-2-3-7-22(18)27-24)12-13-28(25)23(29)11-9-17-5-4-14-31-17/h2-8,10,14-15,25,27H,9,11-13H2,1H3
• InChIKey: LMCHXCZIMKOSMR-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]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-[3-(2-thienyl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.161249
• LogD (pH = 7.4): 5.161249
• Log P: 5.161249
• 摩尔折射率: 120.4747 cm^3
• 极化性: 47.05039 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.82
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 4