N-cyclohexyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 448776
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1cnccc1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C23H26FN3O/c1-16-20(19-10-5-11-21(24)23(19)26-16)13-22(28)27(18-8-3-2-4-9-18)15-17-7-6-12-25-14-17/h5-7,10-12,14,18,26H,2-4,8-9,13,15H2,1H3
• InChIKey: QZGWBXHRSMVLRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.9

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.584069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9262366
• LogD (pH = 7.4): 3.9974906
• Log P: 3.9985
• 摩尔折射率: 108.9037 cm^3
• 极化性: 42.69499 Å^3
• 极化表面积: 48.99 Å^2