N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-2-(pyrrolidin-1-yl)benzamide

• ChemBase编号: 670214
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)c1ccccc1N1CCCC1)C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-4-17-20-21-18(25-17)13-23(14(2)3)19(24)15-9-5-6-10-16(15)22-11-7-8-12-22/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3
• InChIKey: OCYCQIFJTDSILW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-(propan-2-yl)-2-(pyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-(pyrrolidin-1-yl)benzamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-isopropyl-2-pyrrolidin-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1606753
• LogD (pH = 7.4): 2.1611366
• Log P: 2.1611423
• 摩尔折射率: 99.9996 cm^3
• 极化性: 36.619663 Å^3
• 极化表面积: 62.47 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.27
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6