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

• ChemBase编号: 742239
• 分子式: C16H16N2O4S
• 平均质量: 332.37424
• 单一同位素质量: 332.083078
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1c(ncs1)C
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1scnc1C
• InChI: InChI=1S/C16H16N2O4S/c1-10-14(23-9-17-10)8-18-11-5-3-4-6-12(11)22-13(16(18)20)7-15(19)21-2/h3-6,9,13H,7-8H2,1-2H3
• InChIKey: QAJQZVCHABYNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC传统名: methyl 2-{4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• 别名: methyl {4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-oxo-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): 1.3383662
• LogD (pH = 7.4): 1.338599
• Log P: 1.3386018
• 摩尔折射率: 83.436 cm^3
• 极化性: 32.49599 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: 1.91
• LOG S: -3.25
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 5