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

• ChemBase编号: 594248
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N(Cc1cnccc1)CCc1ccccc1)CC1OCCNC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CCc1ccccc1)CC1CNCCO1
• InChI: InChI=1S/C20H25N3O2/c24-20(13-19-15-22-10-12-25-19)23(16-18-7-4-9-21-14-18)11-8-17-5-2-1-3-6-17/h1-7,9,14,19,22H,8,10-13,15-16H2
• InChIKey: PNUBFAZAFGBYCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3152424
• LogD (pH = 7.4): 0.44485205
• Log P: 1.5237287
• 摩尔折射率: 97.661 cm^3
• 极化性: 38.294376 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