4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 842320
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: N1(C(=O)CSc2c1cccc2)CCn1c(ncc1)C
• Canonical SMILES: O=C1CSc2c(N1CCn1ccnc1C)cccc2
• InChI: InChI=1S/C14H15N3OS/c1-11-15-6-7-16(11)8-9-17-12-4-2-3-5-13(12)19-10-14(17)18/h2-7H,8-10H2,1H3
• InChIKey: JLWJHNIZSPRWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[2-(2-methylimidazol-1-yl)ethyl]-2H-1,4-benzothiazin-3-one
• 别名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-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): 0.11154967
• LogD (pH = 7.4): 0.8819187
• Log P: 1.1232262
• 摩尔折射率: 76.7655 cm^3
• 极化性: 29.38094 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.45
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3