3-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 349434
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: s1c(nnc1N)C(NC(=O)Nc1cc(C(=O)NC2CC2)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1nnc(s1)N)C)C(=O)NC1CC1
• InChI: InChI=1S/C16H20N6O3S/c1-8(14-21-22-15(17)26-14)18-16(24)20-11-7-9(3-6-12(11)25-2)13(23)19-10-4-5-10/h3,6-8,10H,4-5H2,1-2H3,(H2,17,22)(H,19,23)(H2,18,20,24)
• InChIKey: KQSRBPYOMNWOFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide
• IUPAC传统名: 3-({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]carbamoyl}amino)-N-cyclopropyl-4-methoxybenzamide
• 别名: 3-[({[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}carbonyl)amino]-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 11.77059
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.4800676
• LogD (pH = 7.4): 0.48005268
• Log P: 0.4800703
• 摩尔折射率: 100.0823 cm^3
• 极化性: 36.11689 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: 0.73
• LOG S: -2.57
• 极化表面积: 131.26 Å^2
• 可自由旋转的化学键: 6