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

• ChemBase编号: 616708
• 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)CCCn1c(ncc1)C
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2CCCn1ccnc1C
• InChI: InChI=1S/C16H19N3OS/c1-12-4-5-14-15(10-12)21-11-16(20)19(14)8-3-7-18-9-6-17-13(18)2/h4-6,9-10H,3,7-8,11H2,1-2H3
• InChIKey: BJHKHANVOLMDQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 7-methyl-4-[3-(2-methylimidazol-1-yl)propyl]-2H-1,4-benzothiazin-3-one
• 别名: 7-methyl-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): 0.68372816
• LogD (pH = 7.4): 1.4516345
• Log P: 1.6966074
• 摩尔折射率: 86.6721 cm^3
• 极化性: 32.985703 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.23
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4