6-{[2-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 524848
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: S(=O)(=O)(N1C(c2ncccc2)CCC1)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H17N3O4S/c21-17-11-24-16-7-6-12(10-14(16)19-17)25(22,23)20-9-3-5-15(20)13-4-1-2-8-18-13/h1-2,4,6-8,10,15H,3,5,9,11H2,(H,19,21)
• InChIKey: DUVKOFNNPCUZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(pyridin-2-yl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[2-(pyridin-2-yl)pyrrolidin-1-ylsulfonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{[2-(2-pyridinyl)-1-pyrrolidinyl]sulfonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.366062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0005499
• LogD (pH = 7.4): 1.0138061
• Log P: 1.0140232
• 摩尔折射率: 91.9962 cm^3
• 极化性: 35.815285 Å^3
• 极化表面积: 88.6 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: 0.55
• LOG S: -0.99
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 2