2-(carbamoylamino)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 775859
• 分子式: C12H19N5O3
• 平均质量: 281.31096
• 单一同位素质量: 281.14878949
• SMILES: n1c(onc1CCNC(=O)CNC(=O)N)C1CCCC1
• Canonical SMILES: O=C(CNC(=O)N)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C12H19N5O3/c13-12(19)15-7-10(18)14-6-5-9-16-11(20-17-9)8-3-1-2-4-8/h8H,1-7H2,(H,14,18)(H3,13,15,19)
• InChIKey: BNHQNFRHMVINHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(carbamoylamino)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(carbamoylamino)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: N~2~-(aminocarbonyl)-N~1~-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 13.782501
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.074689224
• LogD (pH = 7.4): -0.074689366
• Log P: -0.07468921
• 摩尔折射率: 71.3235 cm^3
• 极化性: 26.750263 Å^3
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.0
• LOG S: -1.71
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 6