7-methyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 612894
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)CCCn1nnnc1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CCCn1cnnn1
• InChI: InChI=1S/C13H15N5OS/c1-10-3-4-11-12(7-10)20-8-13(19)18(11)6-2-5-17-9-14-15-16-17/h3-4,7,9H,2,5-6,8H2,1H3
• InChIKey: ZKXPWJOHTACAFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-[3-(1,2,3,4-tetrazol-1-yl)propyl]-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-[3-(1H-tetrazol-1-yl)propyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8478023
• LogD (pH = 7.4): 0.8478024
• Log P: 0.8478024
• 摩尔折射率: 91.8565 cm^3
• 极化性: 29.501732 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.75
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4