N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 562464
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(c(nns1)C(C)C)C(=O)N(Cc1ccc(cc1)OCC)CCOC
• Canonical SMILES: COCCN(C(=O)c1snnc1C(C)C)Cc1ccc(cc1)OCC
• InChI: InChI=1S/C18H25N3O3S/c1-5-24-15-8-6-14(7-9-15)12-21(10-11-23-4)18(22)17-16(13(2)3)19-20-25-17/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: CPPDBWQAWMBESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethoxyphenyl)methyl]-N-(2-methoxyethyl)-4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[(4-ethoxyphenyl)methyl]-4-isopropyl-N-(2-methoxyethyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-(4-ethoxybenzyl)-4-isopropyl-N-(2-methoxyethyl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2439418
• LogD (pH = 7.4): 3.2439418
• Log P: 3.2439418
• 摩尔折射率: 99.6727 cm^3
• 极化性: 37.59527 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.23
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 9