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

• ChemBase编号: 625350
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(NC(=O)N2CCN(c3c(C)cccc3)CCC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C16H21N5OS/c1-12-6-3-4-7-14(12)20-8-5-9-21(11-10-20)16(22)18-15-17-13(2)19-23-15/h3-4,6-7H,5,8-11H2,1-2H3,(H,17,18,19,22)
• InChIKey: DFMLLALHERJVLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.233074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1815255
• LogD (pH = 7.4): 3.3051353
• Log P: 3.307588
• 摩尔折射率: 94.9657 cm^3
• 极化性: 34.19993 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: 2.29
• LOG S: -3.57
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2