4-[(3-fluorophenyl)methyl]-1-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 339116
• 分子式: C18H19FN2O2S
• 平均质量: 346.4190632
• 单一同位素质量: 346.11512708
• SMILES: N1(C(=O)CCN(C(=O)Cc2cscc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)Cc1ccsc1
• InChI: InChI=1S/C18H19FN2O2S/c19-16-3-1-2-14(10-16)12-21-8-7-20(6-4-17(21)22)18(23)11-15-5-9-24-13-15/h1-3,5,9-10,13H,4,6-8,11-12H2
• InChIKey: QREWAOAZWDRQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-[2-(thiophen-3-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-(3-thienylacetyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0829012
• LogD (pH = 7.4): 2.0829012
• Log P: 2.0829012
• 摩尔折射率: 91.3466 cm^3
• 极化性: 34.693684 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.39
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4