N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 341472
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(C(=O)N(Cc2occc2)CC=C)oc(cc1)CSc1ncccn1
• Canonical SMILES: C=CCN(C(=O)c1ccc(o1)CSc1ncccn1)Cc1ccco1
• InChI: InChI=1S/C18H17N3O3S/c1-2-10-21(12-14-5-3-11-23-14)17(22)16-7-6-15(24-16)13-25-18-19-8-4-9-20-18/h2-9,11H,1,10,12-13H2
• InChIKey: YXAAEZHWOXEWPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-allyl-N-(2-furylmethyl)-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.615667
• LogD (pH = 7.4): 2.6157353
• Log P: 2.615736
• 摩尔折射率: 97.5494 cm^3
• 极化性: 36.361443 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 2.24
• LOG S: -3.7
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 8