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

• ChemBase编号: 440122
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c1(sc(nn1)COc1ccc(cc1)C)NC(=O)N1CC(=O)N(CC1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1nnc(s1)NC(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C16H19N5O3S/c1-11-3-5-12(6-4-11)24-10-13-18-19-15(25-13)17-16(23)21-8-7-20(2)14(22)9-21/h3-6H,7-10H2,1-2H3,(H,17,19,23)
• InChIKey: RWGPTTKKPPPEDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.17295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8843076
• LogD (pH = 7.4): 0.88362104
• Log P: 0.88431644
• 摩尔折射率: 95.3708 cm^3
• 极化性: 35.107876 Å^3
• 极化表面积: 87.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.61
• 极化表面积: 87.66 Å^2