2-methyl-N-{3-[5-methyl-4-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide

• ChemBase编号: 394035
• 分子式: C22H21N5O4S2
• 平均质量: 483.56324
• 单一同位素质量: 483.10349618
• SMILES: n1c(oc(c1CNC(=O)CSc1sc(nn1)C)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C)CSc1nnc(s1)C
• InChI: InChI=1S/C22H21N5O4S2/c1-12-17(7-8-30-12)20(29)24-16-6-4-5-15(9-16)21-25-18(13(2)31-21)10-23-19(28)11-32-22-27-26-14(3)33-22/h4-9H,10-11H2,1-3H3,(H,23,28)(H,24,29)
• InChIKey: IHCPYGYRFDZJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{3-[5-methyl-4-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-{3-[5-methyl-4-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamido}methyl)-1,3-oxazol-2-yl]phenyl}furan-3-carboxamide
• 别名: 2-methyl-N-(3-{5-methyl-4-[({[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}amino)methyl]-1,3-oxazol-2-yl}phenyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 11.765252
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1710594
• LogD (pH = 7.4): 2.1710484
• Log P: 2.1710663
• 摩尔折射率: 139.2609 cm^3
• 极化性: 47.761955 Å^3
• 极化表面积: 123.15 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: 7
• 质子供体: 2
• Log P: 1.25
• LOG S: -6.52
• 极化表面积: 123.15 Å^2
• 可自由旋转的化学键: 8