3-[5-(1H-indol-3-ylmethyl)-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: 687805
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H26N4O2/c1-3-7-18-9-6-8-16(2)27(18)23(28)13-12-21-25-26-22(29-21)14-17-15-24-20-11-5-4-10-19(17)20/h3-6,8,10-11,15-16,18,24H,1,7,9,12-14H2,2H3/t16-,18-/m1/s1
• InChIKey: MMKWGOXIOOLYTC-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-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: 3-[(5-{3-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7397935
• LogD (pH = 7.4): 2.739794
• Log P: 2.7397943
• 摩尔折射率: 115.2936 cm^3
• 极化性: 44.090755 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.99
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 7