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

• ChemBase编号: 419342
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: n1nc(oc1CCc1ccc(cc1)OC)CCC(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)CCc1nnc(o1)CCc1ccc(cc1)OC)(CC=C)O
• InChI: InChI=1S/C22H29N3O4/c1-4-14-22(27,15-5-2)16-23-19(26)11-13-21-25-24-20(29-21)12-8-17-6-9-18(28-3)10-7-17/h4-7,9-10,27H,1-2,8,11-16H2,3H3,(H,23,26)
• InChIKey: IRABAXVVNQCVAC-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-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.76
• LOG S: -4.5
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 12
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.8969041
• LogD (pH = 7.4): 1.8969042
• Log P: 1.8969042
• 摩尔折射率: 112.9508 cm^3
• 极化性: 42.688057 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true
• Acid pKa: 14.215144
• 质子受体: 5
• 质子供体: 2