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

• ChemBase编号: 562670
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: N1(Cc2n(C3CC3)ccn2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C1CSc2c(N1Cc1nccn1C1CC1)cccc2
• InChI: InChI=1S/C15H15N3OS/c19-15-10-20-13-4-2-1-3-12(13)18(15)9-14-16-7-8-17(14)11-5-6-11/h1-4,7-8,11H,5-6,9-10H2
• InChIKey: YPKFLHKKQMSFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(1-cyclopropylimidazol-2-yl)methyl]-2H-1,4-benzothiazin-3-one
• 别名: 4-[(1-cyclopropyl-1H-imidazol-2-yl)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): 0.9491697
• LogD (pH = 7.4): 1.4464118
• Log P: 1.4616446
• 摩尔折射率: 79.3866 cm^3
• 极化性: 30.489416 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: 1.78
• LOG S: -2.8
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3