4-[(3,4,5-trimethoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 780243
• 分子式: C15H22N2O5
• 平均质量: 310.34558
• 单一同位素质量: 310.15287181
• SMILES: C1(C(=O)N)CN(Cc2cc(c(c(c2)OC)OC)OC)CCO1
• Canonical SMILES: COc1cc(CN2CCOC(C2)C(=O)N)cc(c1OC)OC
• InChI: InChI=1S/C15H22N2O5/c1-19-11-6-10(7-12(20-2)14(11)21-3)8-17-4-5-22-13(9-17)15(16)18/h6-7,13H,4-5,8-9H2,1-3H3,(H2,16,18)
• InChIKey: NEBWVVFXNMWJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,4,5-trimethoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[(3,4,5-trimethoxyphenyl)methyl]morpholine-2-carboxamide
• 别名: 4-(3,4,5-trimethoxybenzyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.830048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4788141
• LogD (pH = 7.4): 0.090827204
• Log P: 0.10612532
• 摩尔折射率: 80.7169 cm^3
• 极化性: 31.679134 Å^3
• 极化表面积: 83.25 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: 6
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.29
• 极化表面积: 83.25 Å^2
• 可自由旋转的化学键: 6