N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[4-(2-methylquinolin-4-yl)-2-(morpholin-4-ylmethyl)phenoxy]acetamide

• ChemBase编号: 726220
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: c1(nonc1C)CNC(=O)COc1c(cc(c2c3c(nc(c2)C)cccc3)cc1)CN1CCOCC1
• Canonical SMILES: O=C(NCc1nonc1C)COc1ccc(cc1CN1CCOCC1)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C27H29N5O4/c1-18-13-23(22-5-3-4-6-24(22)29-18)20-7-8-26(21(14-20)16-32-9-11-34-12-10-32)35-17-27(33)28-15-25-19(2)30-36-31-25/h3-8,13-14H,9-12,15-17H2,1-2H3,(H,28,33)
• InChIKey: LEFHGXPFHUKFPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.802447
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.60147345
• LogD (pH = 7.4): 1.8319213
• Log P: 1.8955983
• 摩尔折射率: 135.6434 cm^3
• 极化性: 54.21833 Å^3
• 极化表面积: 102.61 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: 8
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.68
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 8