N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 368461
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: C(=O)(c1nsnc1)N(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1nsnc1)Cc1ccncc1)C
• InChI: InChI=1S/C20H22N4O2S/c1-15(2)14-26-18-5-3-16(4-6-18)12-24(13-17-7-9-21-10-8-17)20(25)19-11-22-27-23-19/h3-11,15H,12-14H2,1-2H3
• InChIKey: IASRRTYHFZDGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.247849
• LogD (pH = 7.4): 3.3558264
• Log P: 3.357446
• 摩尔折射率: 106.6097 cm^3
• 极化性: 40.138157 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.81
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7