N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 527770
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCc2cc3c(OCCC3)cc2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C18H18N4O3S/c23-17(16-6-4-14(25-16)10-26-18-20-11-21-22-18)19-9-12-3-5-15-13(8-12)2-1-7-24-15/h3-6,8,11H,1-2,7,9-10H2,(H,19,23)(H,20,21,22)
• InChIKey: GUBHULBIVUFDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.777046
• LogD (pH = 7.4): 1.7633222
• Log P: 1.7774022
• 摩尔折射率: 101.5069 cm^3
• 极化性: 37.347046 Å^3
• 极化表面积: 93.04 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: 1.68
• LOG S: -3.33
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6