2-methyl-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 646008
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)c1ccc(o1)CSc1ncccn1)C
• InChI: InChI=1S/C16H18N4O3S/c1-11-9-19-14(21)5-8-20(11)15(22)13-4-3-12(23-13)10-24-16-17-6-2-7-18-16/h2-4,6-7,11H,5,8-10H2,1H3,(H,19,21)
• InChIKey: GCTVBAGWMDOBOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 2-methyl-1-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepan-5-one
• 别名: 2-methyl-1-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.4121475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47647718
• LogD (pH = 7.4): 0.47654483
• Log P: 0.47654608
• 摩尔折射率: 91.3359 cm^3
• 极化性: 34.35525 Å^3
• 极化表面积: 88.33 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: 0.22
• LOG S: -3.22
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4