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

• ChemBase编号: 389331
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(sc(nn1)C)NC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nnc(s1)NC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C16H20N4OS/c1-12-18-19-15(22-12)17-16(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,17,19,21)
• InChIKey: WZZJKSLJXDSYES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.307163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6228735
• LogD (pH = 7.4): 2.6223707
• Log P: 2.6228814
• 摩尔折射率: 90.0229 cm^3
• 极化性: 33.117798 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: 2.9
• LOG S: -3.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2