2-(3-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 659905
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1n(ccn1)C)C(C)C)cc2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1oc2c(n1)cc(cc2)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C22H21FN4O2/c1-14(2)27(13-20-24-9-10-26(20)3)22(28)16-7-8-19-18(12-16)25-21(29-19)15-5-4-6-17(23)11-15/h4-12,14H,13H2,1-3H3
• InChIKey: RZUVIYRUUINFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-(3-fluorophenyl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-(3-fluorophenyl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 2.9131188
• LogD (pH = 7.4): 3.4439082
• Log P: 3.4615586
• 摩尔折射率: 117.8714 cm^3
• 极化性: 42.121597 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -5.13
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4