N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 840717
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N(Cc1c(OC)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)Cn1[nH]c2c(c1=O)cccc2)Cc1ccccc1OC
• InChI: InChI=1S/C19H21N3O4/c1-26-17-9-5-2-6-14(17)12-21(10-11-23)18(24)13-22-19(25)15-7-3-4-8-16(15)20-22/h2-9,20,23H,10-13H2,1H3
• InChIKey: ALAUHJFHJWSTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049439
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8214778
• LogD (pH = 7.4): 1.8206574
• Log P: 1.8216121
• 摩尔折射率: 98.724 cm^3
• 极化性: 36.73883 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.19
• 极化表面积: 87.56 Å^2
• 可自由旋转的化学键: 7