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

• ChemBase编号: 399208
• 分子式: C30H30ClN3O3
• 平均质量: 516.0305
• 单一同位素质量: 515.19756952
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)NCc3c(Cl)cccc3)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(NCc1ccccc1Cl)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C30H30ClN3O3/c1-21-16-26(25-7-3-5-9-28(25)33-21)22-10-11-29(24(17-22)19-34-12-14-36-15-13-34)37-20-30(35)32-18-23-6-2-4-8-27(23)31/h2-11,16-17H,12-15,18-20H2,1H3,(H,32,35)
• InChIKey: DBGWRTCBQXOWJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.664644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4038308
• LogD (pH = 7.4): 4.63428
• Log P: 4.6979556
• 摩尔折射率: 146.0083 cm^3
• 极化性: 59.24403 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 5.53
• LOG S: -5.52
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8