5-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide

• ChemBase编号: 709108
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC(C2=CCCCC2)C)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C17H22FN3O2/c1-11(12-6-4-3-5-7-12)20-17(23)21-13-8-9-15(18)14(10-13)16(22)19-2/h6,8-11H,3-5,7H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: KEWCOYFUQMEBPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• IUPAC传统名: 5-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)-2-fluoro-N-methylbenzamide
• 别名: 5-({[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)-2-fluoro-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.7453985
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5213375
• LogD (pH = 7.4): 2.5213358
• Log P: 2.5213375
• 摩尔折射率: 89.6227 cm^3
• 极化性: 32.631138 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.05
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4