N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 662720
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1cc(no1)c1ccncc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)18-21-9-10-24(18)14(3)19(25)23(4)12-16-11-17(22-26-16)15-5-7-20-8-6-15/h5-11,13-14H,12H2,1-4H3
• InChIKey: QMVZLBZIHVPQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-methyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0011387
• LogD (pH = 7.4): 1.8239477
• Log P: 1.9566187
• 摩尔折射率: 98.2851 cm^3
• 极化性: 38.6324 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.27
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6