N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 325049
• 分子式: C23H21N3O2
• 平均质量: 371.43174
• 单一同位素质量: 371.16337693
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1cnccc1)C)cc2)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H21N3O2/c1-26(16-18-8-5-13-24-15-18)23(27)19-10-11-21-20(14-19)25-22(28-21)12-9-17-6-3-2-4-7-17/h2-8,10-11,13-15H,9,12,16H2,1H3
• InChIKey: HYOUBKWQJOAGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-2-(2-phenylethyl)-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-methyl-2-(2-phenylethyl)-N-(3-pyridinylmethyl)-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4543555
• LogD (pH = 7.4): 3.5256221
• Log P: 3.5266318
• 摩尔折射率: 107.8142 cm^3
• 极化性: 42.1716 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.82
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6