4-[(4-methoxyphenyl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 757986
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: n1c(NC(=O)N2CC(=O)N(Cc3ccc(cc3)OC)CC2)snc1C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C16H19N5O3S/c1-11-17-15(25-19-11)18-16(23)21-8-7-20(14(22)10-21)9-12-3-5-13(24-2)6-4-12/h3-6H,7-10H2,1-2H3,(H,17,18,19,23)
• InChIKey: FULIUMXYPGUQST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxyphenyl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-[(4-methoxyphenyl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• 别名: 4-(4-methoxybenzyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.216065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4707772
• LogD (pH = 7.4): 1.4701513
• Log P: 1.4707911
• 摩尔折射率: 95.3175 cm^3
• 极化性: 35.10124 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.5
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4