N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 490275
• 分子式: C20H18ClN3O3S
• 平均质量: 415.89322
• 单一同位素质量: 415.07574013
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(ncc4)SC)cc3Cl)C2)c(occ1)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccoc1C
• InChI: InChI=1S/C20H18ClN3O3S/c1-11-15(4-6-26-11)19(25)23-10-14-8-13-7-12(9-16(21)18(13)27-14)17-3-5-22-20(24-17)28-2/h3-7,9,14H,8,10H2,1-2H3,(H,23,25)
• InChIKey: JHHYSMVUEQUOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methylfuran-3-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.452198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1513147
• LogD (pH = 7.4): 4.151683
• Log P: 4.151687
• 摩尔折射率: 110.1664 cm^3
• 极化性: 42.836174 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.97
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4