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

• ChemBase编号: 628065
• 分子式: C15H22N2O5
• 平均质量: 310.34558
• 单一同位素质量: 310.15287181
• SMILES: c1(c(cc(cc1OC)CNC(=O)C1OCCNC1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)C2OCCNC2)cc(c1OC)OC
• InChI: InChI=1S/C15H22N2O5/c1-19-11-6-10(7-12(20-2)14(11)21-3)8-17-15(18)13-9-16-4-5-22-13/h6-7,13,16H,4-5,8-9H2,1-3H3,(H,17,18)
• InChIKey: KICMRSHMIASSTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690138
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2469065
• LogD (pH = 7.4): -0.55043316
• Log P: -0.053246554
• 摩尔折射率: 80.3189 cm^3
• 极化性: 31.679106 Å^3
• 极化表面积: 78.05 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: 2
• Log P: -0.85
• LOG S: -2.05
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 6