N-(oxolan-2-ylmethyl)-N-propyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 863299
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)c1noc(c1)COc1cccc2c1nccc2)CC1CCCO1
• InChI: InChI=1S/C22H25N3O4/c1-2-11-25(14-17-8-5-12-27-17)22(26)19-13-18(29-24-19)15-28-20-9-3-6-16-7-4-10-23-21(16)20/h3-4,6-7,9-10,13,17H,2,5,8,11-12,14-15H2,1H3
• InChIKey: ADSRKCMMVOSHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-propyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-propyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-propyl-5-[(8-quinolinyloxy)methyl]-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9630792
• LogD (pH = 7.4): 2.9639993
• Log P: 2.964011
• 摩尔折射率: 108.4017 cm^3
• 极化性: 42.576393 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.43
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6