N-(butan-2-yl)-3-oxo-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase编号: 519767
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C(=O)(N(Cc1cscc1)C(CC)C)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc2c(c1)OCC(=O)N2)Cc1cscc1)C
• InChI: InChI=1S/C18H20N2O3S/c1-3-12(2)20(9-13-6-7-24-11-13)18(22)14-4-5-15-16(8-14)23-10-17(21)19-15/h4-8,11-12H,3,9-10H2,1-2H3,(H,19,21)
• InChIKey: XKMHYUVJFVBDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-oxo-N-(thiophen-3-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC传统名: 3-oxo-N-(sec-butyl)-N-(thiophen-3-ylmethyl)-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• 别名: N-(sec-butyl)-3-oxo-N-(3-thienylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.362044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8534262
• LogD (pH = 7.4): 2.8533819
• Log P: 2.8534267
• 摩尔折射率: 95.1067 cm^3
• 极化性: 35.463978 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5