3-{[(2-hydroxy-3-methoxyphenyl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase编号: 519788
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: c1(c(c(OC)ccc1)O)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1cccc(c1O)OC)C)C
• InChI: InChI=1S/C14H22N2O3/c1-10(8-13(17)15-2)16(3)9-11-6-5-7-12(19-4)14(11)18/h5-7,10,18H,8-9H2,1-4H3,(H,15,17)
• InChIKey: VNDOPEDAIAEXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-hydroxy-3-methoxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC传统名: 3-{[(2-hydroxy-3-methoxyphenyl)methyl](methyl)amino}-N-methylbutanamide
• 别名: 3-[(2-hydroxy-3-methoxybenzyl)(methyl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 8.298327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2807384
• LogD (pH = 7.4): -0.8248253
• Log P: 0.019014088
• 摩尔折射率: 74.9665 cm^3
• 极化性: 29.07587 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6