N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 768255
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(nsnc1)C(=O)NCCCOc1ccc(CN2CCOCC2)cc1
• Canonical SMILES: O=C(c1cnsn1)NCCCOc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C17H22N4O3S/c22-17(16-12-19-25-20-16)18-6-1-9-24-15-4-2-14(3-5-15)13-21-7-10-23-11-8-21/h2-5,12H,1,6-11,13H2,(H,18,22)
• InChIKey: MHNSRWWVZQVVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-{3-[4-(morpholin-4-ylmethyl)phenoxy]propyl}-1,2,5-thiadiazole-3-carboxamide
• 别名: N-{3-[4-(4-morpholinylmethyl)phenoxy]propyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.545792
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0072485013
• LogD (pH = 7.4): 1.1617641
• Log P: 1.2427698
• 摩尔折射率: 97.4721 cm^3
• 极化性: 36.663277 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.41
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8