1-[6-hydroxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 820727
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: n1c(sc2c1CCCC2)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C15H23N3O2S/c1-11(19)18-7-6-17(8-12(20)9-18)10-15-16-13-4-2-3-5-14(13)21-15/h12,20H,2-10H2,1H3
• InChIKey: SURFAODYHZYADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-acetyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3733565
• LogD (pH = 7.4): 0.5103171
• Log P: 0.54889035
• 摩尔折射率: 82.4164 cm^3
• 极化性: 31.972214 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.23
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2