1-({[2-(1,3,4-oxadiazol-2-yl)phenyl]carbamoyl}amino)cyclopentane-1-carboxamide

• ChemBase编号: 662701
• 分子式: C15H17N5O3
• 平均质量: 315.32718
• 单一同位素质量: 315.13313943
• SMILES: c1(c2c(NC(=O)NC3(C(=O)N)CCCC3)cccc2)nnco1
• Canonical SMILES: O=C(NC1(CCCC1)C(=O)N)Nc1ccccc1c1nnco1
• InChI: InChI=1S/C15H17N5O3/c16-13(21)15(7-3-4-8-15)19-14(22)18-11-6-2-1-5-10(11)12-20-17-9-23-12/h1-2,5-6,9H,3-4,7-8H2,(H2,16,21)(H2,18,19,22)
• InChIKey: PGRQKSUOWATHGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(1,3,4-oxadiazol-2-yl)phenyl]carbamoyl}amino)cyclopentane-1-carboxamide
• IUPAC传统名: 1-({[2-(1,3,4-oxadiazol-2-yl)phenyl]carbamoyl}amino)cyclopentane-1-carboxamide
• 别名: 1-[({[2-(1,3,4-oxadiazol-2-yl)phenyl]amino}carbonyl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.057776
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.36118627
• LogD (pH = 7.4): 0.36117733
• Log P: 0.3611864
• 摩尔折射率: 94.8814 cm^3
• 极化性: 31.48107 Å^3
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.34
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 4