N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 525319
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)N(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C21H21N3O4/c1-14-7-8-16(11-22-14)26-13-18-10-19(23-28-18)21(25)24(2)12-17-9-15-5-3-4-6-20(15)27-17/h3-8,10-11,17H,9,12-13H2,1-2H3
• InChIKey: RBRBBVFXFRGIEC-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-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9571276
• LogD (pH = 7.4): 2.1624029
• Log P: 2.16584
• 摩尔折射率: 102.9197 cm^3
• 极化性: 39.065166 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: 2.58
• LOG S: -4.32
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6