N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 668882
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(nnc(o1)CCC(=O)NC(C(O)(CC=C)CC=C)C)c1cscc1
• Canonical SMILES: C=CCC(C(NC(=O)CCc1nnc(o1)c1cscc1)C)(CC=C)O
• InChI: InChI=1S/C18H23N3O3S/c1-4-9-18(23,10-5-2)13(3)19-15(22)6-7-16-20-21-17(24-16)14-8-11-25-12-14/h4-5,8,11-13,23H,1-2,6-7,9-10H2,3H3,(H,19,22)
• InChIKey: ANMFOFBHGNZAEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.029639
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8743894
• LogD (pH = 7.4): 1.8743894
• Log P: 1.8743895
• 摩尔折射率: 109.3502 cm^3
• 极化性: 37.851 Å^3
• 极化表面积: 88.25 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: 0.97
• LOG S: -4.48
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 10