N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 381349
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(onc1CC)CN(C(=O)C1(Nc2ccc(cc2)C)CCCC1)CC
• Canonical SMILES: CCN(C(=O)C1(CCCC1)Nc1ccc(cc1)C)Cc1onc(n1)CC
• InChI: InChI=1S/C20H28N4O2/c1-4-17-21-18(26-23-17)14-24(5-2)19(25)20(12-6-7-13-20)22-16-10-8-15(3)9-11-16/h8-11,22H,4-7,12-14H2,1-3H3
• InChIKey: XXVKFEKXSPYWRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.112694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7648466
• LogD (pH = 7.4): 3.7658856
• Log P: 3.7658987
• 摩尔折射率: 104.0018 cm^3
• 极化性: 38.596737 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.55
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7