N-(2-hydroxyethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(propan-2-yl)propanamide

• ChemBase编号: 521593
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)24(11-12-25)20(26)10-9-19-23-22-18(27-19)8-7-15-13-21-17-6-4-3-5-16(15)17/h3-6,13-14,21,25H,7-12H2,1-2H3
• InChIKey: SCUCYMVEVTURDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-(propan-2-yl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-isopropylpropanamide
• 别名: N-(2-hydroxyethyl)-3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-isopropylpropanamide

理论计算性质

JChem

• Acid pKa: 15.561935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1270386
• LogD (pH = 7.4): 1.1270387
• Log P: 1.1270387
• 摩尔折射率: 104.243 cm^3
• 极化性: 40.316463 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -4.35
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 8