1-(4-fluorophenyl)-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane

• ChemBase编号: 729617
• 分子式: C17H19FN2OS
• 平均质量: 318.4089632
• 单一同位素质量: 318.12021246
• SMILES: C(=O)(c1c(ccs1)C)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C17H19FN2OS/c1-13-7-12-22-16(13)17(21)20-9-2-8-19(10-11-20)15-5-3-14(18)4-6-15/h3-7,12H,2,8-11H2,1H3
• InChIKey: HZICUBZXJKWBKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-(3-methylthiophene-2-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-[(3-methyl-2-thienyl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6147542
• LogD (pH = 7.4): 3.6381361
• Log P: 3.6384425
• 摩尔折射率: 88.4913 cm^3
• 极化性: 32.48341 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2