N-[2-methyl-2-(morpholin-4-yl)propyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 491842
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC(N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C23H31N3O4/c1-23(2,26-9-11-28-12-10-26)16-24-22(27)21-14-20(30-25-21)15-29-19-8-7-17-5-3-4-6-18(17)13-19/h7-8,13-14H,3-6,9-12,15-16H2,1-2H3,(H,24,27)
• InChIKey: OVCFISUSCFLQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-methyl-2-(4-morpholinyl)propyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.15865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4158237
• LogD (pH = 7.4): 3.2047498
• Log P: 3.2343109
• 摩尔折射率: 115.6892 cm^3
• 极化性: 43.983994 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.31
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7