N-ethyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)morpholine-2-carboxamide

• ChemBase编号: 831089
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(C(=O)NCC)OCC1
• Canonical SMILES: CCNC(=O)C1OCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H21N5O3S/c1-3-16-14(21)12-9-20(6-7-22-12)8-11-4-5-13(23-11)24-15-18-17-10-19(15)2/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,21)
• InChIKey: WYSGPULVAZMKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)morpholine-2-carboxamide
• IUPAC传统名: N-ethyl-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)morpholine-2-carboxamide
• 别名: N-ethyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.341168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18758251
• LogD (pH = 7.4): 0.31467262
• Log P: 0.32691464
• 摩尔折射率: 92.8419 cm^3
• 极化性: 35.058987 Å^3
• 极化表面积: 85.42 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.17
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6