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

• ChemBase编号: 447724
• 分子式: C11H18N4O2S2
• 平均质量: 302.41622
• 单一同位素质量: 302.08711784
• SMILES: s1c(nnc1C)SCCCNC(=O)C1OCCNC1
• Canonical SMILES: O=C(C1CNCCO1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H18N4O2S2/c1-8-14-15-11(19-8)18-6-2-3-13-10(16)9-7-12-4-5-17-9/h9,12H,2-7H2,1H3,(H,13,16)
• InChIKey: VFYWHSGNIOCPCC-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}morpholine-2-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}morpholine-2-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.3560705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5298955
• LogD (pH = 7.4): -0.8334174
• Log P: -0.33622527
• 摩尔折射率: 77.3244 cm^3
• 极化性: 29.604626 Å^3
• 极化表面积: 76.14 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: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.34
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6