3-(1H-indol-3-yl)-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 658744
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1=C(CC(O1)CNC(=O)CCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)17-9-14(23-21-17)11-20-18(22)8-7-13-10-19-16-6-4-3-5-15(13)16/h3-6,10,12,14,19H,7-9,11H2,1-2H3,(H,20,22)
• InChIKey: GLQJWRUWCHNNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-{[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-[(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 3-(1H-indol-3-yl)-N-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.706292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1173677
• LogD (pH = 7.4): 3.1346595
• Log P: 3.1348846
• 摩尔折射率: 89.3137 cm^3
• 极化性: 35.84889 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.47
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6