1-[(4-methylphenyl)amino]-N-(2-propoxyethyl)cyclopentane-1-carboxamide

• ChemBase编号: 409635
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C1(C(=O)NCCOCCC)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: CCCOCCNC(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O2/c1-3-13-22-14-12-19-17(21)18(10-4-5-11-18)20-16-8-6-15(2)7-9-16/h6-9,20H,3-5,10-14H2,1-2H3,(H,19,21)
• InChIKey: AXPRDUWEYDHPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)amino]-N-(2-propoxyethyl)cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)amino]-N-(2-propoxyethyl)cyclopentane-1-carboxamide
• 别名: 1-[(4-methylphenyl)amino]-N-(2-propoxyethyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.762982
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2687953
• LogD (pH = 7.4): 3.2693589
• Log P: 3.269366
• 摩尔折射率: 90.8656 cm^3
• 极化性: 34.660805 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 3.76
• LOG S: -4.63
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 8