2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 761430
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)NCC3OCCC3)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2)NCC1CCCO1
• InChI: InChI=1S/C28H33N3O4/c1-20-15-25(24-6-2-3-7-26(24)30-20)21-8-9-27(22(16-21)18-31-10-13-33-14-11-31)35-19-28(32)29-17-23-5-4-12-34-23/h2-3,6-9,15-16,23H,4-5,10-14,17-19H2,1H3,(H,29,32)
• InChIKey: BJIIIPDRZYMTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.142218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.493902
• LogD (pH = 7.4): 2.7243514
• Log P: 2.7880268
• 摩尔折射率: 134.8456 cm^3
• 极化性: 55.108883 Å^3
• 极化表面积: 72.92 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: 6
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.05
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 8