N-[(2-methylphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 737863
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1C)CC1CCCO1)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-16-7-2-3-8-17(16)13-24(14-18-9-6-12-28-18)21(26)15-25-22(27)19-10-4-5-11-20(19)23-25/h2-5,7-8,10-11,18,23H,6,9,12-15H2,1H3
• InChIKey: XBASFJOQGSEJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(2-methylbenzyl)-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6012614
• LogD (pH = 7.4): 3.600441
• Log P: 3.6013958
• 摩尔折射率: 109.2644 cm^3
• 极化性: 40.830658 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6