N-(2,3-dihydro-1H-inden-2-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 427180
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H19N3O3/c27-23(25-18-10-15-4-1-2-5-16(15)11-18)21-13-29-22(26-21)14-28-19-7-8-20-17(12-19)6-3-9-24-20/h1-9,12-13,18H,10-11,14H2,(H,25,27)
• InChIKey: LCCYPKYJZDHKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(6-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.328491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.233625
• LogD (pH = 7.4): 3.2850118
• Log P: 3.2857168
• 摩尔折射率: 107.042 cm^3
• 极化性: 42.253944 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: 3.57
• LOG S: -5.82
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5