1-(3-chlorothiophene-2-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 402443
• 分子式: C17H16ClFN2O2S
• 平均质量: 366.8375432
• 单一同位素质量: 366.06050466
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3cc(F)ccc3)CC2)c(ccs1)Cl
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1sccc1Cl
• InChI: InChI=1S/C17H16ClFN2O2S/c18-14-5-9-24-16(14)17(23)20-6-4-15(22)21(8-7-20)11-12-2-1-3-13(19)10-12/h1-3,5,9-10H,4,6-8,11H2
• InChIKey: AGSLNFMRSBJIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorothiophene-2-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(3-chlorothiophene-2-carbonyl)-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[(3-chloro-2-thienyl)carbonyl]-4-(3-fluorobenzyl)-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): 2.83922
• LogD (pH = 7.4): 2.83922
• Log P: 2.83922
• 摩尔折射率: 91.8841 cm^3
• 极化性: 34.633595 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3