2-(morpholin-3-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 606271
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(CC1NCCOC1)N(Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CCc1ccccc1)CC1COCCN1
• InChI: InChI=1S/C20H25N3O2/c24-20(14-19-16-25-13-11-22-19)23(15-18-8-4-5-10-21-18)12-9-17-6-2-1-3-7-17/h1-8,10,19,22H,9,11-16H2
• InChIKey: XAPXTSLJDWPZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-3-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(morpholin-3-yl)-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-morpholin-3-yl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.701107
• LogD (pH = 7.4): 1.0328641
• Log P: 1.6052006
• 摩尔折射率: 97.1388 cm^3
• 极化性: 38.295235 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -0.94
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7