5-methyl-6-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 862842
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(c1cc2oc(=O)[nH]c2cc1C)N1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)S(=O)(=O)c1cc2oc(=O)[nH]c2cc1C
• InChI: InChI=1S/C17H21N3O5S/c1-11-9-13-14(25-17(22)18-13)10-15(11)26(23,24)19-7-4-12(5-8-19)20-6-2-3-16(20)21/h9-10,12H,2-8H2,1H3,(H,18,22)
• InChIKey: NRZASGAQWQKFKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 5-methyl-6-[4-(2-oxopyrrolidin-1-yl)piperidin-1-ylsulfonyl]-3H-1,3-benzoxazol-2-one
• 别名: 5-methyl-6-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]sulfonyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 9.234699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37905818
• LogD (pH = 7.4): 0.37314233
• Log P: 0.37913433
• 摩尔折射率: 95.8743 cm^3
• 极化性: 36.797607 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.23
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 2