benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate

• ChemBase编号: 5616
• 分子式: C19H18N4O3S2
• 平均质量: 414.50122
• 单一同位素质量: 414.08203246
• SMILES: c1(sc(nn1)S)NC(=O)C[C@H](c1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(C[C@H](c1ccccc1)NC(=O)OCc1ccccc1)Nc1nnc(s1)S
• InChI: InChI=1S/C19H18N4O3S2/c24-16(21-17-22-23-19(27)28-17)11-15(14-9-5-2-6-10-14)20-18(25)26-12-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,20,25)(H,23,27)(H,21,22,24)/t15-/m1/s1
• InChIKey: AWAKNMKLVLWIIQ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate
• IUPAC传统名: benzyl N-[(1R)-1-phenyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]ethyl]carbamate
• 别名: [2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YLCARBAMOYL)-1-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER

登记号

• PubChem SID: 99444458; 160969044
• PubChem CID: 4369082

理论计算性质

JChem

• Acid pKa: 6.8031993
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.687166
• LogD (pH = 7.4): 3.0725048
• Log P: 3.7074435
• 摩尔折射率: 111.2305 cm^3
• 极化性: 41.86028 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.56
• LOG S: -5.13
• 溶解度: 3.06e-03 g/l

详细说明

DrugBank - DB07987

Drug information: experimental