N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 419950
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: c1(C(=O)N(CC2OCCC2)CCN(C)C)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: CN(CCN(C(=O)c1ccc(o1)CSc1nnc[nH]1)CC1CCCO1)C
• InChI: InChI=1S/C17H25N5O3S/c1-21(2)7-8-22(10-13-4-3-9-24-13)16(23)15-6-5-14(25-15)11-26-17-18-12-19-20-17/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,18,19,20)
• InChIKey: ZQRNSDDXWSFPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-(oxolan-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.310091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4675136
• LogD (pH = 7.4): -0.725837
• Log P: -0.055387933
• 摩尔折射率: 103.691 cm^3
• 极化性: 38.597458 Å^3
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.43
• 极化表面积: 87.49 Å^2
• 可自由旋转的化学键: 9