N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 672635
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NCC1(ON=C(C1)C)C
• Canonical SMILES: O=C(CCc1[nH]nc2c1CCCC2)NCC1(C)ON=C(C1)C
• InChI: InChI=1S/C16H24N4O2/c1-11-9-16(2,22-20-11)10-17-15(21)8-7-14-12-5-3-4-6-13(12)18-19-14/h3-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: LGKZVFPGYWFQEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.377772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4596032
• LogD (pH = 7.4): 1.4675231
• Log P: 1.4676249
• 摩尔折射率: 84.4413 cm^3
• 极化性: 32.10966 Å^3
• 极化表面积: 79.37 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: 2
• Log P: 0.99
• LOG S: -2.27
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5