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

• ChemBase编号: 522170
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c(OC)cccc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1nnc(o1)CCc1ccccc1OC)C
• InChI: InChI=1S/C23H29N3O3/c1-4-8-19-11-7-9-17(2)26(19)23(27)16-15-22-25-24-21(29-22)14-13-18-10-5-6-12-20(18)28-3/h4-7,9-10,12,17,19H,1,8,11,13-16H2,2-3H3/t17-,19-/m1/s1
• InChIKey: WPXBKYYPKLPDNE-IEBWSBKVSA-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-[(2R,6R)-6-methyl-2-(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-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: (2R*,6R*)-2-allyl-1-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-6-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): 2.927929
• LogD (pH = 7.4): 2.9279296
• Log P: 2.9279296
• 摩尔折射率: 115.2713 cm^3
• 极化性: 43.17168 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.61
• LOG S: -5.34
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8