N-{3-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 795206
• 分子式: C17H22N4O3S2
• 平均质量: 394.51158
• 单一同位素质量: 394.11333258
• SMILES: s1c(nnc1C)SCCCNC(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H22N4O3S2/c1-3-15(22)19-13-6-4-7-14(10-13)24-11-16(23)18-8-5-9-25-17-21-20-12(2)26-17/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: RGSQAMNJEQFZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{3-[({3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}carbamoyl)methoxy]phenyl}propanamide
• 别名: N-{3-[2-({3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}amino)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.674212
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6170156
• LogD (pH = 7.4): 1.6170179
• Log P: 1.6170181
• 摩尔折射率: 105.8223 cm^3
• 极化性: 39.55732 Å^3

Provided by Chembridge

• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.34