N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 795248
• 分子式: C15H17N3O2S2
• 平均质量: 335.44438
• 单一同位素质量: 335.0762188
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2c(OCC2)cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C15H17N3O2S2/c1-10-17-18-15(22-10)21-8-2-6-16-14(19)12-3-4-13-11(9-12)5-7-20-13/h3-4,9H,2,5-8H2,1H3,(H,16,19)
• InChIKey: AQZDNOMNRKVSKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.104043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8982571
• LogD (pH = 7.4): 1.89826
• Log P: 1.89826
• 摩尔折射率: 90.8136 cm^3
• 极化性: 33.633118 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.33
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6