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

• ChemBase编号: 817972
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(sc(nn1)C)NC(=O)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1nnc(s1)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)17-15-19-18-13(2)23-15/h3-4,6-7H,5,8-11H2,1-2H3,(H,17,19,22)
• InChIKey: IVIHLMMOZMSQGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.30474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0927806
• LogD (pH = 7.4): 2.216395
• Log P: 2.2187445
• 摩尔折射率: 95.0915 cm^3
• 极化性: 34.197075 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: 2.14
• LOG S: -3.45
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2