N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide

• ChemBase编号: 843717
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)CCc1nnc(o1)Cc1cccc(c1)C)(CC=C)O
• InChI: InChI=1S/C21H27N3O3/c1-4-11-21(26,12-5-2)15-22-18(25)9-10-19-23-24-20(27-19)14-17-8-6-7-16(3)13-17/h4-8,13,26H,1-2,9-12,14-15H2,3H3,(H,22,25)
• InChIKey: PYAFSUZXGBJGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• IUPAC传统名: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.217022
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.123428
• LogD (pH = 7.4): 2.123428
• Log P: 2.1234283
• 摩尔折射率: 106.9278 cm^3
• 极化性: 40.156975 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -5.02
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 11