2-{[1-(4-methoxyphenyl)cyclopentyl]formamido}-N,N-dimethylpropanamide

• ChemBase编号: 498758
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCCC1)NC(C(=O)N(C)C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NC(C(=O)N(C)C)C
• InChI: InChI=1S/C18H26N2O3/c1-13(16(21)20(2)3)19-17(22)18(11-5-6-12-18)14-7-9-15(23-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3,(H,19,22)
• InChIKey: YBOTWNSHPQLWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(4-methoxyphenyl)cyclopentyl]formamido}-N,N-dimethylpropanamide
• IUPAC传统名: 2-{[1-(4-methoxyphenyl)cyclopentyl]formamido}-N,N-dimethylpropanamide
• 别名: N-[2-(dimethylamino)-1-methyl-2-oxoethyl]-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.714043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0816252
• LogD (pH = 7.4): 2.0816236
• Log P: 2.0816255
• 摩尔折射率: 89.2171 cm^3
• 极化性: 34.790215 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.95
• LOG S: -3.19
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5