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

• ChemBase编号: 558810
• 分子式: C19H21ClN4O3S
• 平均质量: 420.91304
• 单一同位素质量: 420.10228923
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCNC(=O)C
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCNC(=O)C
• InChI: InChI=1S/C19H21ClN4O3S/c1-11(25)21-6-4-17(26)23-10-14-8-13-7-12(9-15(20)18(13)27-14)16-3-5-22-19(24-16)28-2/h3,5,7,9,14H,4,6,8,10H2,1-2H3,(H,21,25)(H,23,26)
• InChIKey: VTVWNUIXUIAOJM-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)-3-acetamidopropanamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-acetamidopropanamide
• 别名: N~3~-acetyl-N~1~-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.259741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0890627
• LogD (pH = 7.4): 2.0894308
• Log P: 2.0894356
• 摩尔折射率: 109.3357 cm^3
• 极化性: 43.40573 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.42
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6