N-(1-hydroxybutan-2-yl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 449920
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: C(=O)(N(Cc1sccc1)C(CO)CC)Cc1cc2NC(=O)COc2cc1
• Canonical SMILES: CCC(N(C(=O)Cc1ccc2c(c1)NC(=O)CO2)Cc1cccs1)CO
• InChI: InChI=1S/C19H22N2O4S/c1-2-14(11-22)21(10-15-4-3-7-26-15)19(24)9-13-5-6-17-16(8-13)20-18(23)12-25-17/h3-8,14,22H,2,9-12H2,1H3,(H,20,23)
• InChIKey: AHULTNFXYLIUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.59385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9191213
• LogD (pH = 7.4): 1.9190953
• Log P: 1.9191216
• 摩尔折射率: 100.4859 cm^3
• 极化性: 38.16079 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7