5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylthiomorpholin-3-one

• ChemBase编号: 508091
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: N1C(C(=O)N2CCN(C(=O)c3cocc3)CCC2)CSC(C1=O)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)N1CCCN(CC1)C(=O)c1ccoc1
• InChI: InChI=1S/C17H23N3O4S/c1-17(2)16(23)18-13(11-25-17)15(22)20-6-3-5-19(7-8-20)14(21)12-4-9-24-10-12/h4,9-10,13H,3,5-8,11H2,1-2H3,(H,18,23)
• InChIKey: BPZVZPQBKNVMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• IUPAC传统名: 5-[4-(furan-3-carbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylthiomorpholin-3-one
• 别名: 5-{[4-(3-furoyl)-1,4-diazepan-1-yl]carbonyl}-2,2-dimethylthiomorpholin-3-one

理论计算性质

JChem

• Acid pKa: 10.582224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16397837
• LogD (pH = 7.4): -0.16422796
• Log P: -0.16397515
• 摩尔折射率: 95.1003 cm^3
• 极化性: 36.249413 Å^3
• 极化表面积: 82.86 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: -0.52
• LOG S: -2.73
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 2