N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 414513
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1nnc(o1)CC)CC)C
• Canonical SMILES: CCN(C(=O)C(n1ccnc1C(C)C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C16H25N5O2/c1-6-13-18-19-14(23-13)10-20(7-2)16(22)12(5)21-9-8-17-15(21)11(3)4/h8-9,11-12H,6-7,10H2,1-5H3
• InChIKey: QJLGIAFSDPRGMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14099754
• LogD (pH = 7.4): 0.95907366
• Log P: 1.0916836
• 摩尔折射率: 88.4271 cm^3
• 极化性: 33.188526 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.67
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7