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

• ChemBase编号: 710881
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: c1(c2cc(CN3CCOCC3)c(OCC(=O)NC(c3occc3)C)cc2)c2c(nc(c1)C)cccc2
• Canonical SMILES: O=C(NC(c1ccco1)C)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C29H31N3O4/c1-20-16-25(24-6-3-4-7-26(24)30-20)22-9-10-28(23(17-22)18-32-11-14-34-15-12-32)36-19-29(33)31-21(2)27-8-5-13-35-27/h3-10,13,16-17,21H,11-12,14-15,18-19H2,1-2H3,(H,31,33)
• InChIKey: WHOGXXDLMNOHNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.668846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.276608
• LogD (pH = 7.4): 3.507055
• Log P: 3.5707326
• 摩尔折射率: 138.0132 cm^3
• 极化性: 56.078926 Å^3
• 极化表面积: 76.83 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: 4.3
• LOG S: -4.76
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8