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

• ChemBase编号: 346605
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Oc2c(cc(c3ncccc3C)cc2)C1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ncccc1C
• InChI: InChI=1S/C22H23N3O3/c1-3-5-17-12-19(25-28-17)22(26)24-13-18-11-16-10-15(7-8-20(16)27-18)21-14(2)6-4-9-23-21/h4,6-10,12,18H,3,5,11,13H2,1-2H3,(H,24,26)
• InChIKey: CBCDGOMOIOHCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[5-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.38205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9229841
• LogD (pH = 7.4): 4.0354776
• Log P: 4.03714
• 摩尔折射率: 106.5583 cm^3
• 极化性: 41.47193 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -6.52
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4