N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase编号: 837557
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(CCn1c(=O)[nH]c2c1cccc2)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H21N5O3/c27-19(11-13-26-17-9-5-4-8-16(17)23-21(26)28)22-12-10-20-24-18(25-29-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,22,27)(H,23,28)
• InChIKey: LMVDRLQJCFEUFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.909534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9293787
• LogD (pH = 7.4): 2.9293773
• Log P: 2.9293787
• 摩尔折射率: 109.215 cm^3
• 极化性: 40.261543 Å^3
• 极化表面积: 100.36 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.37
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 8