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

• ChemBase编号: 328637
• 分子式: C18H20ClN3O3S
• 平均质量: 393.8877
• 单一同位素质量: 393.0913902
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCOC
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C18H20ClN3O3S/c1-24-6-4-16(23)21-10-13-8-12-7-11(9-14(19)17(12)25-13)15-3-5-20-18(22-15)26-2/h3,5,7,9,13H,4,6,8,10H2,1-2H3,(H,21,23)
• InChIKey: DDWWTMQIIZFVOF-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-methoxypropanamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-methoxypropanamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.312079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0202246
• LogD (pH = 7.4): 3.0205925
• Log P: 3.0205972
• 摩尔折射率: 102.9856 cm^3
• 极化性: 41.03766 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 3.21
• LOG S: -5.33
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5