N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 848669
• 分子式: C28H31N5O4
• 平均质量: 501.57684
• 单一同位素质量: 501.2376045
• SMILES: c1(nonc1C)CN(C(=O)COc1c(cc(c2c3c(nc(c2)C)cccc3)cc1)CN1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1nonc1C)C)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C28H31N5O4/c1-19-14-24(23-6-4-5-7-25(23)29-19)21-8-9-27(22(15-21)16-33-10-12-35-13-11-33)36-18-28(34)32(3)17-26-20(2)30-37-31-26/h4-9,14-15H,10-13,16-18H2,1-3H3
• InChIKey: JIUSGGVQAQYIIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 16.55789
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.82515544
• LogD (pH = 7.4): 2.0555997
• Log P: 2.1192744
• 摩尔折射率: 140.5401 cm^3
• 极化性: 56.061565 Å^3
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.76
• 极化表面积: 93.82 Å^2
• 可自由旋转的化学键: 8