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

• ChemBase编号: 551225
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: N1(c2c(SCC1=O)cc(cc2)C)Cc1n(C2CC2)ccn1
• Canonical SMILES: Cc1ccc2c(c1)SCC(=O)N2Cc1nccn1C1CC1
• InChI: InChI=1S/C16H17N3OS/c1-11-2-5-13-14(8-11)21-10-16(20)19(13)9-15-17-6-7-18(15)12-3-4-12/h2,5-8,12H,3-4,9-10H2,1H3
• InChIKey: GWLDRQCJSRHCQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(1-cyclopropylimidazol-2-yl)methyl]-7-methyl-2H-1,4-benzothiazin-3-one
• 别名: 4-[(1-cyclopropyl-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): 1.462591
• LogD (pH = 7.4): 1.9598333
• Log P: 1.9750661
• 摩尔折射率: 84.4278 cm^3
• 极化性: 32.252647 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: 2.24
• LOG S: -3.3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3