N-(5-{[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 759162
• 分子式: C25H24FN3O2S
• 平均质量: 449.5403632
• 单一同位素质量: 449.15732624
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(cc(cc1)OC)F)Cc1sc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(s1)NC(=O)C
• InChI: InChI=1S/C25H24FN3O2S/c1-15(30)27-23-10-8-17(32-23)14-29-12-11-19-18-5-3-4-6-22(18)28-24(19)25(29)20-9-7-16(31-2)13-21(20)26/h3-10,13,25,28H,11-12,14H2,1-2H3,(H,27,30)
• InChIKey: IBCMSEUJZBNDNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-(5-{[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.175685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.605717
• LogD (pH = 7.4): 4.780797
• Log P: 4.783626
• 摩尔折射率: 125.3621 cm^3
• 极化性: 48.497868 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.63
• LOG S: -5.7
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4