N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 319330
• 分子式: C24H21N3O4
• 平均质量: 415.44124
• 单一同位素质量: 415.15320617
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C24H21N3O4/c28-24(26-14-23-20-6-2-1-4-16(20)9-11-29-23)22-13-19(31-27-22)15-30-18-7-8-21-17(12-18)5-3-10-25-21/h1-8,10,12-13,23H,9,11,14-15H2,(H,26,28)
• InChIKey: NXHGPYNFSPWHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.145504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1671908
• LogD (pH = 7.4): 3.2188573
• Log P: 3.2195687
• 摩尔折射率: 114.6136 cm^3
• 极化性: 44.710503 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.92
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6