N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 716203
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(Cc1nnc(o1)C)C)c2
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C22H22N4O3/c1-15-24-25-21(28-15)14-26(2)22(27)17-11-12-19-18(13-17)23-20(29-19)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3
• InChIKey: XEEHXMYKMIGNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(3-phenylpropyl)-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): 2.3665423
• LogD (pH = 7.4): 2.3665438
• Log P: 2.3665438
• 摩尔折射率: 109.2654 cm^3
• 极化性: 41.77221 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -4.92
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 7