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

• ChemBase编号: 840499
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: n1c(NC(=O)N2CCN(c3ccccc3)CCC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C15H19N5OS/c1-12-16-14(22-18-12)17-15(21)20-9-5-8-19(10-11-20)13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,16,17,18,21)
• InChIKey: ULGMRLOQYQULCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.233073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7248106
• LogD (pH = 7.4): 2.8060164
• Log P: 2.807781
• 摩尔折射率: 89.9245 cm^3
• 极化性: 32.44075 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: 1.79
• LOG S: -3.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2