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

• ChemBase编号: 647228
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1c(NC(=O)N2CCC(c3ccccc3)CCC2)snc1C
• Canonical SMILES: Cc1nsc(n1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c1-12-17-15(22-19-12)18-16(21)20-10-5-8-14(9-11-20)13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3,(H,17,18,19,21)
• InChIKey: FTKXGUHAQHKZCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.591736
• LogD (pH = 7.4): 3.5911376
• Log P: 3.5917497
• 摩尔折射率: 89.8971 cm^3
• 极化性: 33.120674 Å^3
• 极化表面积: 58.12 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: 3.05
• LOG S: -4.11
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2