N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 349769
• 分子式: C30H40N4O3
• 平均质量: 504.6636
• 单一同位素质量: 504.31004116
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)NCC(CN(C)C)(C)C)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: CN(CC(CNC(=O)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2)(C)C)C
• InChI: InChI=1S/C30H40N4O3/c1-22-16-26(25-8-6-7-9-27(25)32-22)23-10-11-28(24(17-23)18-34-12-14-36-15-13-34)37-19-29(35)31-20-30(2,3)21-33(4)5/h6-11,16-17H,12-15,18-21H2,1-5H3,(H,31,35)
• InChIKey: NAJIIBRGUDGSBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.434385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2053683
• LogD (pH = 7.4): 1.4426476
• Log P: 3.4197173
• 摩尔折射率: 148.2347 cm^3
• 极化性: 60.39888 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.61
• LOG S: -3.31
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 9