N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide

• ChemBase编号: 592663
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N(C(=O)C1OCCNC1)(Cc1c(c(OC)ccc1)OC)Cc1cnccc1
• Canonical SMILES: COc1c(cccc1OC)CN(C(=O)C1CNCCO1)Cc1cccnc1
• InChI: InChI=1S/C20H25N3O4/c1-25-17-7-3-6-16(19(17)26-2)14-23(13-15-5-4-8-21-11-15)20(24)18-12-22-9-10-27-18/h3-8,11,18,22H,9-10,12-14H2,1-2H3
• InChIKey: CKZJYXFGQVZYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)morpholine-2-carboxamide
• 别名: N-(2,3-dimethoxybenzyl)-N-(3-pyridinylmethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.910381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4306773
• LogD (pH = 7.4): 0.336963
• Log P: 0.83490145
• 摩尔折射率: 101.2081 cm^3
• 极化性: 39.652233 Å^3
• 极化表面积: 72.92 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: 1
• Log P: 0.03
• LOG S: -1.94
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7