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

• ChemBase编号: 632481
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(Cc1c(cncc1)C)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)N(Cc1ccncc1C)C
• InChI: InChI=1S/C25H25N3O2/c1-18-16-26-14-13-21(18)17-28(2)25(29)20-11-12-23-22(15-20)27-24(30-23)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,11-16H,6,9-10,17H2,1-2H3
• InChIKey: BINKYFGOTMVNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• 别名: N-methyl-N-[(3-methyl-4-pyridinyl)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): 4.2090263
• LogD (pH = 7.4): 4.479265
• Log P: 4.484622
• 摩尔折射率: 117.4564 cm^3
• 极化性: 45.783913 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 4.06
• LOG S: -5.47
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7