N-(cyclohex-1-en-1-ylmethyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 661045
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C1(=O)N(c2ccc(CC(=O)NCC3=CCCCC3)cc2)CCN1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCNC1=O)NCC1=CCCCC1
• InChI: InChI=1S/C18H23N3O2/c22-17(20-13-15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)21-11-10-19-18(21)23/h4,6-9H,1-3,5,10-13H2,(H,19,23)(H,20,22)
• InChIKey: ZOFQGGXGSIVHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-(cyclohex-1-en-1-ylmethyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.260792
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.634767
• LogD (pH = 7.4): 1.634767
• Log P: 1.634767
• 摩尔折射率: 90.1858 cm^3
• 极化性: 34.26375 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.6
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5