3-(5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 401725
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: C(=O)(N1CCN(Cc2scc(C#CCO)c2)CCC1)c1occc1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H20N2O3S/c21-10-1-4-15-12-16(24-14-15)13-19-6-3-7-20(9-8-19)18(22)17-5-2-11-23-17/h2,5,11-12,14,21H,3,6-10,13H2
• InChIKey: YIHLBRAOWCYASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.188146
• LogD (pH = 7.4): 1.3410943
• Log P: 1.582413
• 摩尔折射率: 92.1865 cm^3
• 极化性: 35.194622 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.16
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5