2-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 450616
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(nc(cs1)C(=O)N)N1CC(CN(Cc2cocc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1scc(n1)C(=O)N)Cc1cocc1
• InChI: InChI=1S/C14H18N4O3S/c15-13(20)12-9-22-14(16-12)18-3-2-17(6-11(19)7-18)5-10-1-4-21-8-10/h1,4,8-9,11,19H,2-3,5-7H2,(H2,15,20)
• InChIKey: CNNPGOJWJMKKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(furan-3-ylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(3-furylmethyl)-6-hydroxy-1,4-diazepan-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.030991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99281615
• LogD (pH = 7.4): 0.5162709
• Log P: 0.7423264
• 摩尔折射率: 83.0133 cm^3
• 极化性: 31.121805 Å^3
• 极化表面积: 95.83 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: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.86
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4