methyl 2-[3-oxo-4-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

• ChemBase编号: 865618
• 分子式: C15H14N2O4S
• 平均质量: 318.34766
• 单一同位素质量: 318.06742794
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1scnc1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cncs1
• InChI: InChI=1S/C15H14N2O4S/c1-20-14(18)6-13-15(19)17(8-10-7-16-9-22-10)11-4-2-3-5-12(11)21-13/h2-5,7,9,13H,6,8H2,1H3
• InChIKey: TUBOUFHJCBIUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-oxo-4-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate
• IUPAC传统名: methyl 2-[3-oxo-4-(1,3-thiazol-5-ylmethyl)-2H-1,4-benzoxazin-2-yl]acetate
• 别名: methyl [3-oxo-4-(1,3-thiazol-5-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2071611
• LogD (pH = 7.4): 1.2072308
• Log P: 1.2072318
• 摩尔折射率: 78.8445 cm^3
• 极化性: 30.748266 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.76
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5