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

• ChemBase编号: 833530
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCC1(COC1)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCC1(C)COC1
• InChI: InChI=1S/C22H24N2O3/c1-22(14-26-15-22)13-23-21(25)17-10-11-19-18(12-17)24-20(27-19)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-12H,5,8-9,13-15H2,1H3,(H,23,25)
• InChIKey: WMTALRQCKPCLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyloxetan-3-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(3-methyloxetan-3-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[(3-methyl-3-oxetanyl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.493321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4631872
• LogD (pH = 7.4): 3.463189
• Log P: 3.463189
• 摩尔折射率: 103.2444 cm^3
• 极化性: 40.796345 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.16
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 7