N-butyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 540538
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1ccncc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Cc1c(C)[nH]c2c1cccc2F)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O/c1-3-4-12-25(14-16-8-10-23-11-9-16)20(26)13-18-15(2)24-21-17(18)6-5-7-19(21)22/h5-11,24H,3-4,12-14H2,1-2H3
• InChIKey: IFANCNAEPIXPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-butyl-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.584071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4135246
• LogD (pH = 7.4): 3.521509
• Log P: 3.5231285
• 摩尔折射率: 101.7631 cm^3
• 极化性: 39.73969 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 7