N-[1-(methoxymethyl)cyclopentyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 536708
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC2(COC)CCCC2)ccc1C
• Canonical SMILES: COCC1(CCCC1)NC(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C18H25N3O3/c1-13-5-6-14(11-15(13)21-10-9-19-17(21)23)16(22)20-18(12-24-2)7-3-4-8-18/h5-6,11H,3-4,7-10,12H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: GLLVQYUSALBEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.955825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6128604
• LogD (pH = 7.4): 1.6128607
• Log P: 1.6128607
• 摩尔折射率: 92.0039 cm^3
• 极化性: 34.92733 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.33
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5