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

• ChemBase编号: 857764
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(Cc1ncc(cc1)CC)C)c2
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)C
• InChI: InChI=1S/C26H27N3O2/c1-3-19-12-14-22(27-17-19)18-29(2)26(30)21-13-15-24-23(16-21)28-25(31-24)11-7-10-20-8-5-4-6-9-20/h4-6,8-9,12-17H,3,7,10-11,18H2,1-2H3
• InChIKey: YWJYDLHRPVIYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-2-(3-phenylpropyl)-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): 4.961828
• LogD (pH = 7.4): 5.0100093
• Log P: 5.0106626
• 摩尔折射率: 121.5352 cm^3
• 极化性: 47.629112 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -6.71
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7