N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(morpholin-4-yl)butanamide

• ChemBase编号: 839729
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)CCCN1CCOCC1)cc2)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccc2c(c1)c(C)c([nH]2)c1ccccc1F)CCCN1CCOCC1
• InChI: InChI=1S/C24H28FN3O2/c1-17-20-15-18(16-26-23(29)7-4-10-28-11-13-30-14-12-28)8-9-22(20)27-24(17)19-5-2-3-6-21(19)25/h2-3,5-6,8-9,15,27H,4,7,10-14,16H2,1H3,(H,26,29)
• InChIKey: PUDDAJOERXSVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(morpholin-4-yl)butanamide
• IUPAC传统名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-(morpholin-4-yl)butanamide
• 别名: N-{[2-(2-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-4-morpholin-4-ylbutanamide

理论计算性质

JChem

• Acid pKa: 15.125191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6294705
• LogD (pH = 7.4): 3.179818
• Log P: 3.4386446
• 摩尔折射率: 117.2909 cm^3
• 极化性: 47.173927 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.19
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7