methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 529272
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(c(c(CN(Cc2onc(c2)C)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(Cc1onc(c1)C)C
• InChI: InChI=1S/C16H22N2O4/c1-11-8-13(22-17-11)10-18(2)9-12-6-7-14(19-3)16(21-5)15(12)20-4/h6-8H,9-10H2,1-5H3
• InChIKey: GZKUCVWUHSEFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: N-methyl-1-(3-methyl-5-isoxazolyl)-N-(2,3,4-trimethoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41343915
• LogD (pH = 7.4): 1.5124413
• Log P: 1.5820186
• 摩尔折射率: 84.5139 cm^3
• 极化性: 32.284748 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.15
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4