N-methyl-3-(2-phenylethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 520787
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)onc(c1)CCc1ccccc1
• Canonical SMILES: CN(C(=O)c1onc(c1)CCc1ccccc1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C21H24N4O2/c1-25(14-19-17-9-5-6-10-18(17)22-23-19)21(26)20-13-16(24-27-20)12-11-15-7-3-2-4-8-15/h2-4,7-8,13H,5-6,9-12,14H2,1H3,(H,22,23)
• InChIKey: WYVBHPZSKHFRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-phenylethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-phenylethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-methyl-3-(2-phenylethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2924275
• LogD (pH = 7.4): 3.292539
• Log P: 3.2925403
• 摩尔折射率: 105.4552 cm^3
• 极化性: 38.844475 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -5.47
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6