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

• ChemBase编号: 441344
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1n(ccn1)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1nccn1C(C)C
• InChI: InChI=1S/C16H19N3OS/c1-11(2)18-7-6-17-15(18)9-19-13-5-4-12(3)8-14(13)21-10-16(19)20/h4-8,11H,9-10H2,1-3H3
• InChIKey: OVCBANMJVOHWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(1-isopropylimidazol-2-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-[(1-isopropyl-1H-imidazol-2-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): 1.7680904
• LogD (pH = 7.4): 2.267506
• Log P: 2.2828846
• 摩尔折射率: 86.384 cm^3
• 极化性: 32.980145 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: 2.75
• LOG S: -3.75
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3