1-(2-fluorophenyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 714515
• 分子式: C23H21FN2O3
• 平均质量: 392.4228432
• 单一同位素质量: 392.15362076
• SMILES: N1(C(=O)C2=C(OCCO2)C)C(c2c(c3c([nH]2)cccc3)CC1)c1c(F)cccc1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21FN2O3/c1-14-22(29-13-12-28-14)23(27)26-11-10-16-15-6-3-5-9-19(15)25-20(16)21(26)17-7-2-4-8-18(17)24/h2-9,21,25H,10-13H2,1H3
• InChIKey: CTMOOIFXHUOYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(2-fluorophenyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(2-fluorophenyl)-2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9008226
• LogD (pH = 7.4): 2.9008226
• Log P: 2.9008226
• 摩尔折射率: 109.59 cm^3
• 极化性: 42.229687 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.72
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2