N-(3-ethoxy-2-hydroxypropyl)-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 597944
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C1(C(=O)NCC(O)COCC)(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: CCOCC(CNC(=O)C1(CCCC1)Nc1ccc(cc1)C)O
• InChI: InChI=1S/C18H28N2O3/c1-3-23-13-16(21)12-19-17(22)18(10-4-5-11-18)20-15-8-6-14(2)7-9-15/h6-9,16,20-21H,3-5,10-13H2,1-2H3,(H,19,22)
• InChIKey: UVJFBBCRWCLCAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxy-2-hydroxypropyl)-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-(3-ethoxy-2-hydroxypropyl)-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-(3-ethoxy-2-hydroxypropyl)-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.075542
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1159627
• LogD (pH = 7.4): 2.1165016
• Log P: 2.1165087
• 摩尔折射率: 92.3041 cm^3
• 极化性: 35.282814 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 2.41
• LOG S: -3.59
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8