7-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 439422
• 分子式: C19H20N2O4S
• 平均质量: 372.4381
• 单一同位素质量: 372.11437813
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C19H20N2O4S/c22-17-11-25-15-10-13(3-4-14(15)20-17)19(24)21-7-5-12(6-8-21)18(23)16-2-1-9-26-16/h1-4,9-10,12,18,23H,5-8,11H2,(H,20,22)
• InChIKey: GSYJJCPSKCDACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 7-{4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl}-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 7-({4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}carbonyl)-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.361705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5283875
• LogD (pH = 7.4): 1.5283432
• Log P: 1.5283883
• 摩尔折射率: 99.4119 cm^3
• 极化性: 37.23629 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.74
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3