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

• ChemBase编号: 699417
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1c(noc1CCC)CN(C(=O)C1(c2ccccc2)CCCC1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)C1(CCCC1)c1ccccc1)CC
• InChI: InChI=1S/C20H27N3O2/c1-3-10-18-21-17(22-25-18)15-23(4-2)19(24)20(13-8-9-14-20)16-11-6-5-7-12-16/h5-7,11-12H,3-4,8-10,13-15H2,1-2H3
• InChIKey: CWFRPXZXJQTIFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4388103
• LogD (pH = 7.4): 4.4388103
• Log P: 4.4388103
• 摩尔折射率: 98.6131 cm^3
• 极化性: 37.525505 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 3.32
• LOG S: -4.53
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7