6-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 773722
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: S(=O)(=O)(N1CC(c2ccccc2)(CCC1)C)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H22N2O4S/c1-20(15-6-3-2-4-7-15)10-5-11-22(14-20)27(24,25)16-8-9-18-17(12-16)21-19(23)13-26-18/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H,21,23)
• InChIKey: KJEDYNAMDRKRBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-(3-methyl-3-phenylpiperidin-1-ylsulfonyl)-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-[(3-methyl-3-phenylpiperidin-1-yl)sulfonyl]-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.366212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.53514
• LogD (pH = 7.4): 2.535096
• Log P: 2.5351405
• 摩尔折射率: 103.8831 cm^3
• 极化性: 40.35682 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.87
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2