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

• ChemBase编号: 361559
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)cc(no1)CC(c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1onc(c1)CC(c1ccccc1)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C22H26N4O2/c1-15(16-8-4-3-5-9-16)12-17-13-21(28-25-17)22(27)26(2)14-20-18-10-6-7-11-19(18)23-24-20/h3-5,8-9,13,15H,6-7,10-12,14H2,1-2H3,(H,23,24)
• InChIKey: AGKPYMSQPRHJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(2-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-methyl-3-(2-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2-oxazole-5-carboxamide
• 别名: N-methyl-3-(2-phenylpropyl)-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): 3.5794468
• LogD (pH = 7.4): 3.579558
• Log P: 3.5795593
• 摩尔折射率: 110.0038 cm^3
• 极化性: 40.682304 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: 3.12
• LOG S: -5.65
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6