N-butyl-N-[(4-fluorophenyl)methyl]-1,5-dimethyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 457631
• 分子式: C18H23FN2O
• 平均质量: 302.3864232
• 单一同位素质量: 302.17944159
• SMILES: c1(n(c(cc1)C)C)C(=O)N(Cc1ccc(F)cc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1ccc(n1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O/c1-4-5-12-21(13-15-7-9-16(19)10-8-15)18(22)17-11-6-14(2)20(17)3/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: VLQTZCAZYGZLJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(4-fluorophenyl)methyl]-1,5-dimethyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-butyl-N-[(4-fluorophenyl)methyl]-1,5-dimethylpyrrole-2-carboxamide
• 别名: N-butyl-N-(4-fluorobenzyl)-1,5-dimethyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.8854349
• LogD (pH = 7.4): 3.8854349
• Log P: 3.8854349
• 摩尔折射率: 88.3151 cm^3
• 极化性: 32.846233 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.92
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 6