N-[1-(methoxymethyl)cyclopentyl]-N'-(4-methylphenyl)ethanediamide

• ChemBase编号: 455925
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C(=O)(C(=O)Nc1ccc(cc1)C)NC1(COC)CCCC1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H22N2O3/c1-12-5-7-13(8-6-12)17-14(19)15(20)18-16(11-21-2)9-3-4-10-16/h5-8H,3-4,9-11H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: FMERNSVCEKMDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-N'-(4-methylphenyl)ethanediamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-N'-(4-methylphenyl)ethanediamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-N'-(4-methylphenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.397677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3321998
• LogD (pH = 7.4): 2.3321593
• Log P: 2.3322003
• 摩尔折射率: 81.8223 cm^3
• 极化性: 31.043793 Å^3
• 极化表面积: 67.43 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: 2.06
• LOG S: -3.08
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5