N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide

• ChemBase编号: 440597
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(onc1CCNC(=O)c1ccc(N(CCO)C)cc1)C1CCCC1
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)NCCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C19H26N4O3/c1-23(12-13-24)16-8-6-14(7-9-16)18(25)20-11-10-17-21-19(26-22-17)15-4-2-3-5-15/h6-9,15,24H,2-5,10-13H2,1H3,(H,20,25)
• InChIKey: IYKOSMNBXDYBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-4-[(2-hydroxyethyl)(methyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.336228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4679387
• LogD (pH = 7.4): 2.4680367
• Log P: 2.4680378
• 摩尔折射率: 101.2347 cm^3
• 极化性: 37.263115 Å^3
• 极化表面积: 91.49 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: 1.88
• LOG S: -3.42
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8