4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase编号: 604659
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: N1(Cc2n(cnc2)C2CCCC2)C(=O)CSc2c1cccc2
• Canonical SMILES: O=C1CSc2c(N1Cc1cncn1C1CCCC1)cccc2
• InChI: InChI=1S/C17H19N3OS/c21-17-11-22-16-8-4-3-7-15(16)19(17)10-14-9-18-12-20(14)13-5-1-2-6-13/h3-4,7-9,12-13H,1-2,5-6,10-11H2
• InChIKey: GPWOPMAUCQNFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC传统名: 4-[(3-cyclopentylimidazol-4-yl)methyl]-2H-1,4-benzothiazin-3-one
• 别名: 4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-2H-1,4-benzothiazin-3(4H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7292516
• LogD (pH = 7.4): 2.1672962
• Log P: 2.1976166
• 摩尔折射率: 89.1391 cm^3
• 极化性: 34.169975 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.53
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3