N'-(5-chloro-2-methylphenyl)-N-{[1-(ethoxymethyl)cyclobutyl]methyl}propanediamide

• ChemBase编号: 521942
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: C(=O)(Nc1cc(ccc1C)Cl)CC(=O)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNC(=O)CC(=O)Nc1cc(Cl)ccc1C
• InChI: InChI=1S/C18H25ClN2O3/c1-3-24-12-18(7-4-8-18)11-20-16(22)10-17(23)21-15-9-14(19)6-5-13(15)2/h5-6,9H,3-4,7-8,10-12H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: XHROHELPNWXIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-chloro-2-methylphenyl)-N-{[1-(ethoxymethyl)cyclobutyl]methyl}propanediamide
• IUPAC传统名: N'-(5-chloro-2-methylphenyl)-N-{[1-(ethoxymethyl)cyclobutyl]methyl}propanediamide
• 别名: N-(5-chloro-2-methylphenyl)-N'-{[1-(ethoxymethyl)cyclobutyl]methyl}malonamide

理论计算性质

JChem

• Acid pKa: 13.094803
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9596941
• LogD (pH = 7.4): 2.9596934
• Log P: 2.9596941
• 摩尔折射率: 96.0456 cm^3
• 极化性: 36.610764 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.42
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8