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

• ChemBase编号: 838820
• 分子式: C26H25FN2O2S
• 平均质量: 448.5523032
• 单一同位素质量: 448.16207727
• SMILES: c12C(N(C(=O)CCCc3sccc3)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C26H25FN2O2S/c1-31-17-11-12-21(22(27)16-17)26-25-20(19-8-2-3-9-23(19)28-25)13-14-29(26)24(30)10-4-6-18-7-5-15-32-18/h2-3,5,7-9,11-12,15-16,26,28H,4,6,10,13-14H2,1H3
• InChIKey: LDIYTFFOFYNVHO-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]-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-(thiophen-2-yl)butan-1-one
• 别名: 1-(2-fluoro-4-methoxyphenyl)-2-[4-(2-thienyl)butanoyl]-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): 5.605818
• LogD (pH = 7.4): 5.605818
• Log P: 5.605818
• 摩尔折射率: 125.0757 cm^3
• 极化性: 48.892124 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.51
• LOG S: -7.24
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 5