3-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 507092
• 分子式: C18H23FN2O3S
• 平均质量: 366.4502232
• 单一同位素质量: 366.14134183
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H23FN2O3S/c19-17-5-2-1-4-16(17)13-20-7-3-8-21(10-9-20)18(22)12-15-6-11-25(23,24)14-15/h1-2,4-6,11,15H,3,7-10,12-14H2
• InChIKey: NZAJXRVNYMAPST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-oxoethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-(2-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.797073
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06468777
• LogD (pH = 7.4): 0.3902546
• Log P: 0.40063107
• 摩尔折射率: 96.0266 cm^3
• 极化性: 37.330635 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.67
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4