4-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 459321
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: s1c(nnc1CNC(=O)Nc1ccc(C(=O)NCC2OCCC2)cc1)N
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCC1CCCO1)NCc1nnc(s1)N
• InChI: InChI=1S/C16H20N6O3S/c17-15-22-21-13(26-15)9-19-16(24)20-11-5-3-10(4-6-11)14(23)18-8-12-2-1-7-25-12/h3-6,12H,1-2,7-9H2,(H2,17,22)(H,18,23)(H2,19,20,24)
• InChIKey: ZXCXOTJVBSCLJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-[({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]amino}carbonyl)amino]-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.912387
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.021999113
• LogD (pH = 7.4): 0.022000507
• Log P: 0.022001807
• 摩尔折射率: 100.1687 cm^3
• 极化性: 36.131207 Å^3
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.05
• LOG S: -3.21
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 6