2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 767968
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N(C(=O)COc1cc(OC)ccc1)(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)OCC(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H24N2O4/c1-24-17-7-4-8-18(12-17)26-15-20(23)22(14-19-9-5-11-25-19)13-16-6-2-3-10-21-16/h2-4,6-8,10,12,19H,5,9,11,13-15H2,1H3
• InChIKey: NWMPOQBFCFDTTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(3-methoxyphenoxy)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.504501
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7654746
• LogD (pH = 7.4): 1.7829303
• Log P: 1.7831577
• 摩尔折射率: 96.8728 cm^3
• 极化性: 38.12699 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.6
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8