8-[2-(4-methylphenoxy)ethanesulfonyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine

• ChemBase编号: 543955
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: S(=O)(=O)(N1Cc2n(cnc2)CCC1)CCOc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCCS(=O)(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H21N3O3S/c1-14-3-5-16(6-4-14)22-9-10-23(20,21)19-8-2-7-18-13-17-11-15(18)12-19/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: VAHYAIQYLIMPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methylphenoxy)ethanesulfonyl]-5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine
• IUPAC传统名: 8-[2-(4-methylphenoxy)ethanesulfonyl]-5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine
• 别名: 8-{[2-(4-methylphenoxy)ethyl]sulfonyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38649017
• LogD (pH = 7.4): 0.8279772
• Log P: 0.8598779
• 摩尔折射率: 88.8155 cm^3
• 极化性: 34.828625 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.14
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4