N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase编号: 668061
• 分子式: C19H19N3O2S2
• 平均质量: 385.50306
• 单一同位素质量: 385.09186886
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCc2cscc2)ccc1)c1nsnc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCc1ccsc1)c1cnsn1
• InChI: InChI=1S/C19H19N3O2S2/c23-19(18-11-20-26-21-18)22(16-4-5-16)12-15-2-1-3-17(10-15)24-8-6-14-7-9-25-13-14/h1-3,7,9-11,13,16H,4-6,8,12H2
• InChIKey: DUQOKIPWEITMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)-1,2,5-thiadiazole-3-carboxamide
• 别名: N-cyclopropyl-N-{3-[2-(3-thienyl)ethoxy]benzyl}-1,2,5-thiadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8654828
• LogD (pH = 7.4): 3.8654828
• Log P: 3.8654828
• 摩尔折射率: 104.0944 cm^3
• 极化性: 38.91161 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.76
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 8