N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-N-(1-methoxypropan-2-yl)benzamide

• ChemBase编号: 336311
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)OC)C(COC)C)c1cc(O)ccc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(c1)O)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H25NO5/c1-14(13-24-2)21(20(23)16-6-5-7-17(22)11-16)12-15-8-9-18(25-3)19(10-15)26-4/h5-11,14,22H,12-13H2,1-4H3
• InChIKey: SBKWHMVODJHKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-N-(1-methoxypropan-2-yl)benzamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-N-(1-methoxypropan-2-yl)benzamide
• 别名: N-(3,4-dimethoxybenzyl)-3-hydroxy-N-(2-methoxy-1-methylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.816049
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7461946
• LogD (pH = 7.4): 2.7301602
• Log P: 2.746403
• 摩尔折射率: 99.912 cm^3
• 极化性: 38.30168 Å^3
• 极化表面积: 68.23 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: 1
• Log P: 2.8
• LOG S: -3.63
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8