N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 851536
• 分子式: C29H33N5O3
• 平均质量: 499.60402
• 单一同位素质量: 499.25833994
• SMILES: c1(c(nn(c1)C)C)CNC(=O)COc1c(cc(c2c3c(nc(c2)C)cccc3)cc1)CN1CCOCC1
• Canonical SMILES: O=C(NCc1cn(nc1C)C)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C29H33N5O3/c1-20-14-26(25-6-4-5-7-27(25)31-20)22-8-9-28(23(15-22)18-34-10-12-36-13-11-34)37-19-29(35)30-16-24-17-33(3)32-21(24)2/h4-9,14-15,17H,10-13,16,18-19H2,1-3H3,(H,30,35)
• InChIKey: KFHKGQKMFWYLSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.035374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3583083
• LogD (pH = 7.4): 2.5894568
• Log P: 2.6531413
• 摩尔折射率: 154.6984 cm^3
• 极化性: 57.70186 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.97
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8