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

• ChemBase编号: 416832
• 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)NCCOC(C)C
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCOC(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)26-12-11-21-18(25)8-10-20-24-23-19(27-20)9-7-15-13-22-17-6-4-3-5-16(15)17/h3-6,13-14,22H,7-12H2,1-2H3,(H,21,25)
• InChIKey: RUEZSMVFCGNCFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5464891
• LogD (pH = 7.4): 1.5464891
• Log P: 1.5464891
• 摩尔折射率: 104.0975 cm^3
• 极化性: 40.388695 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: 0.43
• LOG S: -5.11
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 9