(1S,3R)-3-(2-ethoxyacetamido)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 455104
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: n1c(noc1C)CN(C(=O)[C@@H]1C[C@H](NC(=O)COCC)CC1)CC
• Canonical SMILES: CCOCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(Cc1noc(n1)C)CC
• InChI: InChI=1S/C16H26N4O4/c1-4-20(9-14-17-11(3)24-19-14)16(22)12-6-7-13(8-12)18-15(21)10-23-5-2/h12-13H,4-10H2,1-3H3,(H,18,21)/t12-,13+/m0/s1
• InChIKey: ORRPSVWLSPBOIX-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16970316
• LogD (pH = 7.4): 0.16970342
• Log P: 0.16970345
• 摩尔折射率: 88.762 cm^3
• 极化性: 33.627975 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.35
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8