N-[(2-methoxyphenyl)methyl]-2-(morpholin-3-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 485100
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(N(Cc1c(OC)cccc1)Cc1ccncc1)CC1NCCOC1
• Canonical SMILES: COc1ccccc1CN(C(=O)CC1NCCOC1)Cc1ccncc1
• InChI: InChI=1S/C20H25N3O3/c1-25-19-5-3-2-4-17(19)14-23(13-16-6-8-21-9-7-16)20(24)12-18-15-26-11-10-22-18/h2-9,18,22H,10-15H2,1H3
• InChIKey: FBOPLCWOKCOVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-(morpholin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-(morpholin-3-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-(2-methoxybenzyl)-2-morpholin-3-yl-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3208184
• LogD (pH = 7.4): 0.5036735
• Log P: 1.0773963
• 摩尔折射率: 99.3692 cm^3
• 极化性: 38.965214 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.87
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7