4-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 513802
• 分子式: C15H18FN5OS
• 平均质量: 335.3997232
• 单一同位素质量: 335.12160944
• SMILES: n1c(NC(=O)N2CCN(c3ccc(cc3)F)CCC2)snc1C
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C15H18FN5OS/c1-11-17-14(23-19-11)18-15(22)21-8-2-7-20(9-10-21)13-5-3-12(16)4-6-13/h3-6H,2,7-10H2,1H3,(H,17,18,19,22)
• InChIKey: ROLSIKQZJCQMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide
• 别名: 4-(4-fluorophenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.233072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9311874
• LogD (pH = 7.4): 2.953832
• Log P: 2.9547517
• 摩尔折射率: 90.1409 cm^3
• 极化性: 32.17959 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.44
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2