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

• ChemBase编号: 534999
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: n1c(NC(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)snc1C
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C15H17N5O3S/c1-10-16-14(24-18-10)17-15(22)19-6-7-20(13(21)9-19)11-4-3-5-12(8-11)23-2/h3-5,8H,6-7,9H2,1-2H3,(H,16,17,18,22)
• InChIKey: LQQYGRXCTACBBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.215981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3965122
• LogD (pH = 7.4): 1.3958862
• Log P: 1.3965261
• 摩尔折射率: 90.4825 cm^3
• 极化性: 33.26677 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.74
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3