3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one

• ChemBase编号: 344357
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1([C@H](C=C(C[C@@H]1CC=C)C)CC=C)C(=O)CCc1nnc(o1)CCc1c(OC)cccc1
• Canonical SMILES: C=CC[C@H]1CC(=C[C@@H](N1C(=O)CCc1nnc(o1)CCc1ccccc1OC)CC=C)C
• InChI: InChI=1S/C26H33N3O3/c1-5-9-21-17-19(3)18-22(10-6-2)29(21)26(30)16-15-25-28-27-24(32-25)14-13-20-11-7-8-12-23(20)31-4/h5-8,11-12,17,21-22H,1-2,9-10,13-16,18H2,3-4H3/t21-,22-/m0/s1
• InChIKey: UXZUCPWSJQPMPJ-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-en-1-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: (2S*,6S*)-2,6-diallyl-1-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.834393
• LogD (pH = 7.4): 3.834394
• Log P: 3.834394
• 摩尔折射率: 128.7224 cm^3
• 极化性: 48.453094 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.71
• LOG S: -6.19
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 10