2-(3-methoxyphenyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 377216
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(nc2c(o1)cc(C(=O)N(Cc1n[nH]c(c1)CCC)C)cc2)c1cc(OC)ccc1
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1ccc2c(c1)oc(n2)c1cccc(c1)OC)C
• InChI: InChI=1S/C23H24N4O3/c1-4-6-17-13-18(26-25-17)14-27(2)23(28)16-9-10-20-21(12-16)30-22(24-20)15-7-5-8-19(11-15)29-3/h5,7-13H,4,6,14H2,1-3H3,(H,25,26)
• InChIKey: QGVCACYYMJMKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.399925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7615962
• LogD (pH = 7.4): 3.7617364
• Log P: 3.7617383
• 摩尔折射率: 125.2122 cm^3
• 极化性: 44.985363 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.11
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4