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

• ChemBase编号: 647855
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1ON=C(C1)Cc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)C1ON=C(C1)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-24(13-18-16-9-5-6-10-17(16)21-22-18)20(25)19-12-15(23-26-19)11-14-7-3-2-4-8-14/h2-4,7-8,19H,5-6,9-13H2,1H3,(H,21,22)
• InChIKey: VLDRVHPJUDWGRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9176755
• LogD (pH = 7.4): 2.9231575
• Log P: 2.9232278
• 摩尔折射率: 100.098 cm^3
• 极化性: 38.000374 Å^3
• 极化表面积: 70.58 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: 1
• Log P: 3.27
• LOG S: -4.1
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 5