3-[2-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide

• ChemBase编号: 646073
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(Nc1c(CCC(=O)N(C)C)cccc1)NC(C1=CCCCC1)C
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NC(C1=CCCCC1)C
• InChI: InChI=1S/C20H29N3O2/c1-15(16-9-5-4-6-10-16)21-20(25)22-18-12-8-7-11-17(18)13-14-19(24)23(2)3/h7-9,11-12,15H,4-6,10,13-14H2,1-3H3,(H2,21,22,25)
• InChIKey: JPLCCWNRCWZCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[2-({[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}amino)phenyl]-N,N-dimethylpropanamide
• 别名: 3-[2-({[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}amino)phenyl]-N,N-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.242759
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0270457
• LogD (pH = 7.4): 3.0270452
• Log P: 3.0270457
• 摩尔折射率: 102.9554 cm^3
• 极化性: 38.677048 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.43
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6