2-(morpholin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]butanamide

• ChemBase编号: 712968
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(CNC(=O)C(N2CCOCC2)CC)cccn1)Oc1ccccc1
• Canonical SMILES: CCC(C(=O)NCc1cccnc1Oc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C20H25N3O3/c1-2-18(23-11-13-25-14-12-23)19(24)22-15-16-7-6-10-21-20(16)26-17-8-4-3-5-9-17/h3-10,18H,2,11-15H2,1H3,(H,22,24)
• InChIKey: NACCWGUJZLTCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]butanamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-[(2-phenoxypyridin-3-yl)methyl]butanamide
• 别名: 2-morpholin-4-yl-N-[(2-phenoxypyridin-3-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.874214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0232303
• LogD (pH = 7.4): 2.5460932
• Log P: 2.559218
• 摩尔折射率: 99.894 cm^3
• 极化性: 39.028816 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: 1.78
• LOG S: -3.31
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7