N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 581748
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: C(=O)(c1oc(cc1)CSc1ncccn1)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O2S/c1-23(16-11-14-5-2-3-6-15(14)12-16)19(24)18-8-7-17(25-18)13-26-20-21-9-4-10-22-20/h2-10,16H,11-13H2,1H3
• InChIKey: UHDAQCZIYHIDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-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): 3.2124875
• LogD (pH = 7.4): 3.2125556
• Log P: 3.2125564
• 摩尔折射率: 103.7306 cm^3
• 极化性: 38.98377 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.64
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5