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

• ChemBase编号: 454969
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3S/c24-19(23-11-14-10-15-4-1-2-5-17(15)25-12-14)18-7-6-16(26-18)13-27-20-21-8-3-9-22-20/h1-9,14H,10-13H2,(H,23,24)
• InChIKey: OGPQBBIOWQKUBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6644812
• LogD (pH = 7.4): 2.664549
• Log P: 2.66455
• 摩尔折射率: 104.9585 cm^3
• 极化性: 39.676304 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 3.03
• LOG S: -4.57
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6