N-ethyl-N-[2-(3-methylphenoxy)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 395876
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(CCOc2cc(ccc2)C)CC)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)N1CCNC1=O)CCOc1cccc(c1)C
• InChI: InChI=1S/C21H25N3O3/c1-3-23(12-13-27-19-9-4-6-16(2)14-19)20(25)17-7-5-8-18(15-17)24-11-10-22-21(24)26/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,26)
• InChIKey: LPEKRCFFGSZSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.605899
• LogD (pH = 7.4): 2.605899
• Log P: 2.6058993
• 摩尔折射率: 104.8551 cm^3
• 极化性: 39.69049 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7