4-({2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)pyridin-2-ol

• ChemBase编号: 733673
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(sc(C2N(Cc3cc(ncc3)O)CCC2)cc1)C(=O)N1CCCOCC1
• Canonical SMILES: Oc1nccc(c1)CN1CCCC1c1ccc(s1)C(=O)N1CCOCCC1
• InChI: InChI=1S/C20H25N3O3S/c24-19-13-15(6-7-21-19)14-23-8-1-3-16(23)17-4-5-18(27-17)20(25)22-9-2-11-26-12-10-22/h4-7,13,16H,1-3,8-12,14H2,(H,21,24)
• InChIKey: ZJWWSHOGXFTSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)pyridin-2-ol
• IUPAC传统名: 4-({2-[5-(1,4-oxazepane-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl}methyl)pyridin-2-ol
• 别名: 4-({2-[5-(1,4-oxazepan-4-ylcarbonyl)-2-thienyl]-1-pyrrolidinyl}methyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 11.099698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.728339
• LogD (pH = 7.4): 2.1759572
• Log P: 2.3626726
• 摩尔折射率: 106.0477 cm^3
• 极化性: 40.33291 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.44
• LOG S: -3.25
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4