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

• ChemBase编号: 847146
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(NC(C1=CCCCC1)C)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Nc1cccc(c1)N(C(=O)C)C
• InChI: InChI=1S/C18H25N3O2/c1-13(15-8-5-4-6-9-15)19-18(23)20-16-10-7-11-17(12-16)21(3)14(2)22/h7-8,10-13H,4-6,9H2,1-3H3,(H2,19,20,23)
• InChIKey: NMCQCZNAIYIKSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.239136
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4060957
• LogD (pH = 7.4): 2.406095
• Log P: 2.4060957
• 摩尔折射率: 93.4101 cm^3
• 极化性: 34.982048 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.12
• LOG S: -4.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4