N-methyl-2-(3-phenylpropyl)-N-(pyrazin-2-ylmethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 469358
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(Cc1nccnc1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C23H22N4O2/c1-27(16-19-15-24-12-13-25-19)23(28)18-10-11-21-20(14-18)26-22(29-21)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-15H,5,8-9,16H2,1H3
• InChIKey: XVRYPBJRIABFPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-phenylpropyl)-N-(pyrazin-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-2-(3-phenylpropyl)-N-(pyrazin-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-methyl-2-(3-phenylpropyl)-N-(2-pyrazinylmethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8349955
• LogD (pH = 7.4): 2.8349998
• Log P: 2.8349998
• 摩尔折射率: 109.7361 cm^3
• 极化性: 43.109203 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.66
• LOG S: -4.79
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7