2-[(4-methoxyphenyl)methyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 863608
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1cn(nc1)C)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C22H22N4O3/c1-26-14-16(13-24-26)9-10-23-22(27)17-5-8-19-20(12-17)29-21(25-19)11-15-3-6-18(28-2)7-4-15/h3-8,12-14H,9-11H2,1-2H3,(H,23,27)
• InChIKey: MTTKSLTYMXCOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(4-methoxybenzyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.6348047
• LogD (pH = 7.4): 2.6349082
• Log P: 2.6349094
• 摩尔折射率: 120.595 cm^3
• 极化性: 42.373577 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.456318
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 2.66
• LOG S: -5.82
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6