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

• ChemBase编号: 477607
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 366.11841796
• SMILES: s1c(nnc1C)SCCCNC(=O)c1oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C16H22N4O2S2/c1-12-18-19-16(24-12)23-10-4-7-17-15(21)14-6-5-13(22-14)11-20-8-2-3-9-20/h5-6H,2-4,7-11H2,1H3,(H,17,21)
• InChIKey: SYUILUIAYHIFKJ-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}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.916289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0289301
• LogD (pH = 7.4): 0.72147316
• Log P: 1.3434848
• 摩尔折射率: 99.3929 cm^3
• 极化性: 36.96661 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.4
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8