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

• ChemBase编号: 410885
• 分子式: C24H19ClN4O3
• 平均质量: 446.88566
• 单一同位素质量: 446.11456817
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1c(C)onc1c1ccccc1)c1cncnc1
• InChI: InChI=1S/C24H19ClN4O3/c1-14-21(22(29-32-14)15-5-3-2-4-6-15)24(30)28-12-19-8-17-7-16(9-20(25)23(17)31-19)18-10-26-13-27-11-18/h2-7,9-11,13,19H,8,12H2,1H3,(H,28,30)
• InChIKey: WQXSHWFFIFVZQD-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}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.824713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.716184
• LogD (pH = 7.4): 3.716209
• Log P: 3.7162094
• 摩尔折射率: 121.5263 cm^3
• 极化性: 47.972603 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.8
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5