2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide

• ChemBase编号: 608204
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)NCc3nccs3)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(NCc1nccs1)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C27H28N4O3S/c1-19-14-23(22-4-2-3-5-24(22)30-19)20-6-7-25(21(15-20)17-31-9-11-33-12-10-31)34-18-26(32)29-16-27-28-8-13-35-27/h2-8,13-15H,9-12,16-18H2,1H3,(H,29,32)
• InChIKey: LNKCFSPGDSVZRL-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-(1,3-thiazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide
• 别名: 2-[4-(2-methyl-4-quinolinyl)-2-(4-morpholinylmethyl)phenoxy]-N-(1,3-thiazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.701294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5315493
• LogD (pH = 7.4): 2.7621903
• Log P: 2.8258703
• 摩尔折射率: 135.7389 cm^3
• 极化性: 55.130222 Å^3
• 极化表面积: 76.58 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: 6
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.31
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8