3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[3-(propan-2-yloxy)propyl]propanamide

• ChemBase编号: 622859
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1nc(oc1Cc1c[nH]c2c1cccc2)CCC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1c[nH]c2c1cccc2)NCCCOC(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)26-11-5-10-21-18(25)8-9-19-23-24-20(27-19)12-15-13-22-17-7-4-3-6-16(15)17/h3-4,6-7,13-14,22H,5,8-12H2,1-2H3,(H,21,25)
• InChIKey: OJCAVVAXHYVIAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[3-(propan-2-yloxy)propyl]propanamide
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(3-isopropoxypropyl)propanamide
• 别名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(3-isopropoxypropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.17689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1618801
• LogD (pH = 7.4): 1.1618803
• Log P: 1.1618803
• 摩尔折射率: 104.3619 cm^3
• 极化性: 40.46367 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -5.0
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 9