3-{5-[(2,5-dimethoxyphenyl)methyl]-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: 450649
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c(ccc(c2)OC)OC)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC)C
• InChI: InChI=1S/C23H29N3O4/c1-5-7-18-9-6-8-16(2)26(18)23(27)13-12-21-24-25-22(30-21)15-17-14-19(28-3)10-11-20(17)29-4/h5-6,8,10-11,14,16,18H,1,7,9,12-13,15H2,2-4H3/t16-,18-/m1/s1
• InChIKey: JQZVTDHOIGWMKB-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-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-[(2,5-dimethoxyphenyl)methyl]-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-(2,5-dimethoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.325689
• LogD (pH = 7.4): 2.3256896
• Log P: 2.3256896
• 摩尔折射率: 117.1335 cm^3
• 极化性: 43.930935 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -4.67
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7