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

• ChemBase编号: 439666
• 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)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CC1Cc2c(O1)cccc2
• InChI: InChI=1S/C24H21N3O4/c1-27(14-19-12-17-5-2-3-7-23(17)30-19)24(28)22-13-20(31-26-22)15-29-18-8-9-21-16(11-18)6-4-10-25-21/h2-11,13,19H,12,14-15H2,1H3
• InChIKey: MFGDYAVYKRUNDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.357419
• LogD (pH = 7.4): 3.4090922
• Log P: 3.4097967
• 摩尔折射率: 114.4064 cm^3
• 极化性: 44.776764 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 3.33
• LOG S: -4.99
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6