N-[1-(hydroxymethyl)cyclopentyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase编号: 564961
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(NC1(CO)CCCC1)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NC1(CO)CCCC1)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H26N2O3/c1-3-15(18-13-7-6-8-14(11-13)22-2)16(21)19-17(12-20)9-4-5-10-17/h6-8,11,15,18,20H,3-5,9-10,12H2,1-2H3,(H,19,21)
• InChIKey: PMNUPWQBZPEQJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(hydroxymethyl)cyclopentyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC传统名: N-[1-(hydroxymethyl)cyclopentyl]-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-[1-(hydroxymethyl)cyclopentyl]-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 13.665148
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.862581
• LogD (pH = 7.4): 1.8627226
• Log P: 1.8627247
• 摩尔折射率: 87.1315 cm^3
• 极化性: 33.504272 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.61
• LOG S: -3.67
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7