1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol

• ChemBase编号: 604960
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(nc(cs1)CO)N1CC(CN(C2Cc3c(C2)cccc3)CC1)O
• Canonical SMILES: OCc1csc(n1)N1CCN(CC(C1)O)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2S/c22-11-15-12-24-18(19-15)21-6-5-20(9-17(23)10-21)16-7-13-3-1-2-4-14(13)8-16/h1-4,12,16-17,22-23H,5-11H2
• InChIKey: YSXPODCAVILGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.871808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8383455
• LogD (pH = 7.4): 0.90594125
• Log P: 2.0680292
• 摩尔折射率: 95.822 cm^3
• 极化性: 36.563095 Å^3
• 极化表面积: 59.83 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: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -1.3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3