2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide

• ChemBase编号: 586438
• 分子式: C29H31N3O3S
• 平均质量: 501.63974
• 单一同位素质量: 501.20861287
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)NC(c3sccc3)C)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(NC(c1cccs1)C)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C29H31N3O3S/c1-20-16-25(24-6-3-4-7-26(24)30-20)22-9-10-27(23(17-22)18-32-11-13-34-14-12-32)35-19-29(33)31-21(2)28-8-5-15-36-28/h3-10,15-17,21H,11-14,18-19H2,1-2H3,(H,31,33)
• InChIKey: SZZFTZVNMHGECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide
• 别名: 2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]-N-[1-(2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.296649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1292427
• LogD (pH = 7.4): 4.3596916
• Log P: 4.4233675
• 摩尔折射率: 142.5122 cm^3
• 极化性: 57.869038 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: 4.77
• LOG S: -5.39
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8