N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 568388
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1ccncc1)CCCn1cncc1)c2)C
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C21H21N5O2/c1-16-24-19-4-3-18(13-20(19)28-16)21(27)26(14-17-5-7-22-8-6-17)11-2-10-25-12-9-23-15-25/h3-9,12-13,15H,2,10-11,14H2,1H3
• InChIKey: QRVMTOPJIRRAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-2-methyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5721673
• LogD (pH = 7.4): 1.1443251
• Log P: 1.2146099
• 摩尔折射率: 105.2972 cm^3
• 极化性: 40.887413 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.0
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7