3-acetamido-5-({[(2-hydroxynaphthalen-1-yl)methyl]amino}methyl)-N-(2-methoxyphenyl)benzamide

• ChemBase编号: 482226
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: C(=O)(Nc1c(OC)cccc1)c1cc(NC(=O)C)cc(c1)CNCc1c2c(ccc1O)cccc2
• Canonical SMILES: COc1ccccc1NC(=O)c1cc(CNCc2c(O)ccc3c2cccc3)cc(c1)NC(=O)C
• InChI: InChI=1S/C28H27N3O4/c1-18(32)30-22-14-19(13-21(15-22)28(34)31-25-9-5-6-10-27(25)35-2)16-29-17-24-23-8-4-3-7-20(23)11-12-26(24)33/h3-15,29,33H,16-17H2,1-2H3,(H,30,32)(H,31,34)
• InChIKey: GBMFPRYILYFYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-5-({[(2-hydroxynaphthalen-1-yl)methyl]amino}methyl)-N-(2-methoxyphenyl)benzamide
• IUPAC传统名: 3-acetamido-5-({[(2-hydroxynaphthalen-1-yl)methyl]amino}methyl)-N-(2-methoxyphenyl)benzamide
• 别名: 3-(acetylamino)-5-({[(2-hydroxy-1-naphthyl)methyl]amino}methyl)-N-(2-methoxyphenyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.028983
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.1921294
• LogD (pH = 7.4): 2.72442
• Log P: 3.2473981
• 摩尔折射率: 139.2094 cm^3
• 极化性: 53.25151 Å^3
• 极化表面积: 99.69 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: 5
• 质子供体: 4
• Log P: 2.48
• LOG S: -5.43
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 7