N-methyl-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 326132
• 分子式: C32H39N5O3
• 平均质量: 541.68376
• 单一同位素质量: 541.30529013
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)COc1c(cc(c2c3c(nc(c2)C)cccc3)cc1)CN1CCOCC1)C)C
• Canonical SMILES: Cc1nc2ccccc2c(c1)c1ccc(c(c1)CN1CCOCC1)OCC(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C32H39N5O3/c1-21-17-28(27-9-7-8-10-29(27)33-21)25-11-12-30(26(18-25)19-37-13-15-39-16-14-37)40-20-31(38)35(5)23(3)32-22(2)34-36(6)24(32)4/h7-12,17-18,23H,13-16,19-20H2,1-6H3
• InChIKey: DZXAKEHVOYJBCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.544231
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.196843
• LogD (pH = 7.4): 3.4292538
• Log P: 3.4929535
• 摩尔折射率: 169.1636 cm^3
• 极化性: 63.15682 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.97
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8