3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one

• ChemBase编号: 325487
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(nnc(o1)CCC(=O)N1[C@H](C=CC[C@@H]1CC=C)CCCC)c1sc(cc1)C(=O)C
• Canonical SMILES: C=CC[C@H]1CC=C[C@@H](N1C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C)CCCC
• InChI: InChI=1S/C23H29N3O3S/c1-4-6-9-18-11-7-10-17(8-5-2)26(18)22(28)15-14-21-24-25-23(29-21)20-13-12-19(30-20)16(3)27/h5,7,11-13,17-18H,2,4,6,8-10,14-15H2,1,3H3/t17-,18-/m0/s1
• InChIKey: SMMGAQXZLBERLU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[(2S,6S)-6-butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[(2S,6S)-2-butyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]propan-1-one
• 别名: 1-[5-(5-{3-[(2S*,6S*)-2-allyl-6-butyl-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5872917
• LogD (pH = 7.4): 3.5872924
• Log P: 3.5872924
• 摩尔折射率: 130.9489 cm^3
• 极化性: 45.777603 Å^3
• 极化表面积: 76.3 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: 0
• Log P: 2.88
• LOG S: -5.34
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 8