2-(2,3-dihydro-1H-inden-1-yl)-N-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 678689
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CCCO)CC1c2c(CC1)cccc2
• Canonical SMILES: OCCCN(C(=O)CC1CCc2c1cccc2)Cc1ccccc1OC
• InChI: InChI=1S/C22H27NO3/c1-26-21-10-5-3-8-19(21)16-23(13-6-14-24)22(25)15-18-12-11-17-7-2-4-9-20(17)18/h2-5,7-10,18,24H,6,11-16H2,1H3
• InChIKey: WPPZALSPOUMWBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9693463
• LogD (pH = 7.4): 2.9693465
• Log P: 2.9693465
• 摩尔折射率: 103.6033 cm^3
• 极化性: 40.033314 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.54
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8