1-[(2-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepane

• ChemBase编号: 419176
• 分子式: C19H23FN2O2S
• 平均质量: 362.4615232
• 单一同位素质量: 362.14642721
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN2O2S/c1-25-14-16-7-8-18(24-16)19(23)22-10-4-9-21(11-12-22)13-15-5-2-3-6-17(15)20/h2-3,5-8H,4,9-14H2,1H3
• InChIKey: CMYMFCWTOYQKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1,4-diazepane
• 别名: 1-(2-fluorobenzyl)-4-{5-[(methylthio)methyl]-2-furoyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4633896
• LogD (pH = 7.4): 2.6519568
• Log P: 2.7408617
• 摩尔折射率: 100.5922 cm^3
• 极化性: 37.881588 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.05
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5