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

• ChemBase编号: 361091
• 分子式: C21H21ClN4O3S
• 平均质量: 444.93444
• 单一同位素质量: 444.10228923
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Oc2c(cc(c3nc(ncc3)SC)cc2Cl)C1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccnc(n1)SC
• InChI: InChI=1S/C21H21ClN4O3S/c1-3-4-14-10-18(26-29-14)20(27)24-11-15-8-13-7-12(9-16(22)19(13)28-15)17-5-6-23-21(25-17)30-2/h5-7,9-10,15H,3-4,8,11H2,1-2H3,(H,24,27)
• InChIKey: DXBWYNKDMIGPPS-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)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.38205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7285557
• LogD (pH = 7.4): 4.72892
• Log P: 4.7289286
• 摩尔折射率: 117.848 cm^3
• 极化性: 45.650936 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 4.76
• LOG S: -7.74
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4