N-[(2-fluorophenyl)methyl]-N-propylcyclohex-3-ene-1-carboxamide

• ChemBase编号: 626554
• 分子式: C17H22FNO
• 平均质量: 275.3610832
• 单一同位素质量: 275.16854255
• SMILES: C(=O)(N(Cc1c(F)cccc1)CCC)C1CC=CCC1
• Canonical SMILES: CCCN(C(=O)C1CCC=CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H22FNO/c1-2-12-19(13-15-10-6-7-11-16(15)18)17(20)14-8-4-3-5-9-14/h3-4,6-7,10-11,14H,2,5,8-9,12-13H2,1H3
• InChIKey: GVHNCRRBHVBDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-propylcyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-N-propylcyclohex-3-ene-1-carboxamide
• 别名: N-(2-fluorobenzyl)-N-propylcyclohex-3-ene-1-carboxamide

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.9151487
• LogD (pH = 7.4): 3.9151497
• Log P: 3.9151497
• 摩尔折射率: 80.6797 cm^3
• 极化性: 30.467686 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.89
• LOG S: -4.53
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5