N-ethyl-2,6-dihydroxy-N-[(3-methoxyphenyl)methyl]benzamide

• ChemBase编号: 851884
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: C(=O)(c1c(O)cccc1O)N(Cc1cc(OC)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1c(O)cccc1O)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H19NO4/c1-3-18(11-12-6-4-7-13(10-12)22-2)17(21)16-14(19)8-5-9-15(16)20/h4-10,19-20H,3,11H2,1-2H3
• InChIKey: YLOIGWOOYSCFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,6-dihydroxy-N-[(3-methoxyphenyl)methyl]benzamide
• IUPAC传统名: N-ethyl-2,6-dihydroxy-N-[(3-methoxyphenyl)methyl]benzamide
• 别名: N-ethyl-2,6-dihydroxy-N-(3-methoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.01992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8864172
• LogD (pH = 7.4): 3.794118
• Log P: 3.8877175
• 摩尔折射率: 84.716 cm^3
• 极化性: 32.011784 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.11
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 5