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

• ChemBase编号: 434148
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: n1nc(oc1CCc1c[nH]c2c1cccc2)CCC(=O)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(CCc1nnc(o1)CCc1c[nH]c2c1cccc2)NCCCCCN1CCOCC1
• InChI: InChI=1S/C24H33N5O3/c30-22(25-12-4-1-5-13-29-14-16-31-17-15-29)9-11-24-28-27-23(32-24)10-8-19-18-26-21-7-3-2-6-20(19)21/h2-3,6-7,18,26H,1,4-5,8-17H2,(H,25,30)
• InChIKey: WWLJZIPOIKQRGG-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-[5-(morpholin-4-yl)pentyl]propanamide
• IUPAC传统名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[5-(morpholin-4-yl)pentyl]propanamide
• 别名: 3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}-N-[5-(4-morpholinyl)pentyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.418651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.56140286
• LogD (pH = 7.4): 1.1503541
• Log P: 1.6421168
• 摩尔折射率: 125.0912 cm^3
• 极化性: 48.552376 Å^3
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -4.42
• 极化表面积: 96.28 Å^2
• 可自由旋转的化学键: 12