N-cyclopropyl-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 687821
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H20N4O2/c1-13-17(18(21-25-13)14-6-4-3-5-7-14)19(24)23(15-8-9-15)12-16-20-10-11-22(16)2/h3-7,10-11,15H,8-9,12H2,1-2H3
• InChIKey: FSGARCCPKCHEDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-5-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-cyclopropyl-5-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-3-phenylisoxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6883953
• LogD (pH = 7.4): 2.2191808
• Log P: 2.2368307
• 摩尔折射率: 95.288 cm^3
• 极化性: 36.6696 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: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.15
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5