3-(4-methyl-1,3-thiazol-5-yl)-1-[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 858637
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C18H19N5O2S/c1-12-15(26-11-20-12)4-5-16(24)23-10-2-3-14(23)18-21-17(22-25-18)13-6-8-19-9-7-13/h6-9,11,14H,2-5,10H2,1H3/t14-/m0/s1
• InChIKey: ZAIHMCOGGMWAIK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[(2S)-2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]propan-1-one
• 别名: 4-(5-{(2S)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyrrolidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.030504
• LogD (pH = 7.4): 2.0314195
• Log P: 2.0314312
• 摩尔折射率: 108.4164 cm^3
• 极化性: 37.36095 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5