N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-phenoxybutanamide

• ChemBase编号: 442138
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(N2CCOCC2)c(CNC(=O)C(Oc2ccccc2)CC)cccn1
• Canonical SMILES: CCC(C(=O)NCc1cccnc1N1CCOCC1)Oc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-2-18(26-17-8-4-3-5-9-17)20(24)22-15-16-7-6-10-21-19(16)23-11-13-25-14-12-23/h3-10,18H,2,11-15H2,1H3,(H,22,24)
• InChIKey: WRIGMSUCPPAWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-phenoxybutanamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-phenoxybutanamide
• 别名: N-[(2-morpholin-4-ylpyridin-3-yl)methyl]-2-phenoxybutanamide

理论计算性质

JChem

• Acid pKa: 13.82126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1267214
• LogD (pH = 7.4): 2.7703934
• Log P: 2.7923796
• 摩尔折射率: 100.6149 cm^3
• 极化性: 38.58409 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7