N-(3-cyclopentylpropyl)-N-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 373809
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: c1(C(=O)N(CCCC2CCCC2)C)nonc1
• Canonical SMILES: CN(C(=O)c1cnon1)CCCC1CCCC1
• InChI: InChI=1S/C12H19N3O2/c1-15(12(16)11-9-13-17-14-11)8-4-7-10-5-2-3-6-10/h9-10H,2-8H2,1H3
• InChIKey: KMVXBGKGMSXCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-N-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-(3-cyclopentylpropyl)-N-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.726832
• LogD (pH = 7.4): 1.726832
• Log P: 1.726832
• 摩尔折射率: 65.3514 cm^3
• 极化性: 24.1804 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.23
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5