1-(1-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 791858
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(c1cc(oc1C)c1oncc1)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)S(=O)(=O)c1cc(oc1C)c1ccno1
• InChI: InChI=1S/C17H21N3O5S/c1-12-16(10-15(24-12)14-6-7-18-25-14)26(22,23)19-8-2-4-13(11-19)20-9-3-5-17(20)21/h6-7,10,13H,2-5,8-9,11H2,1H3
• InChIKey: HIEKVEIFDZTJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-{1-[2-methyl-5-(1,2-oxazol-5-yl)furan-3-ylsulfonyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(5-isoxazol-5-yl-2-methyl-3-furyl)sulfonyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15631448
• LogD (pH = 7.4): 0.15631492
• Log P: 0.15631492
• 摩尔折射率: 94.4024 cm^3
• 极化性: 37.602806 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.81
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 3