N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 691947
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: C(=O)(c1nsnc1)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1OCCC1
• Canonical SMILES: O=C(c1nsnc1)N(Cc1ccc(cc1)OCCN1CCOCC1)CC1CCCO1
• InChI: InChI=1S/C21H28N4O4S/c26-21(20-14-22-30-23-20)25(16-19-2-1-10-28-19)15-17-3-5-18(6-4-17)29-13-9-24-7-11-27-12-8-24/h3-6,14,19H,1-2,7-13,15-16H2
• InChIKey: XGRPRTDIHYYSAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-({4-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{4-[2-(4-morpholinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6342111
• LogD (pH = 7.4): 1.7518653
• Log P: 1.8250751
• 摩尔折射率: 115.7581 cm^3
• 极化性: 44.002373 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.68
• LOG S: -1.18
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 9