7-methyl-4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 712720
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1cc(no1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1onc(c1)C(C)C
• InChI: InChI=1S/C16H18N2O2S/c1-10(2)13-7-12(20-17-13)8-18-14-5-4-11(3)6-15(14)21-9-16(18)19/h4-7,10H,8-9H2,1-3H3
• InChIKey: GXYSVAWJMJHYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-[(3-isopropylisoxazol-5-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9905655
• LogD (pH = 7.4): 2.990568
• Log P: 2.990568
• 摩尔折射率: 85.1505 cm^3
• 极化性: 32.15377 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.95
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 3