N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 398366
• 分子式: C17H18ClN3O2S
• 平均质量: 363.86172
• 单一同位素质量: 363.08082551
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C17H18ClN3O2S/c1-24-3-2-16(22)21-9-14-5-12-4-11(6-15(18)17(12)23-14)13-7-19-10-20-8-13/h4,6-8,10,14H,2-3,5,9H2,1H3,(H,21,22)
• InChIKey: QUJXCVVZBJGFER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.479132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3229713
• LogD (pH = 7.4): 2.3229957
• Log P: 2.322996
• 摩尔折射率: 96.5811 cm^3
• 极化性: 38.478554 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.72
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5