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

• ChemBase编号: 528286
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C25H33N3O4/c29-24(26-18-25(9-3-4-10-25)28-11-13-30-14-12-28)23-16-22(32-27-23)17-31-21-8-7-19-5-1-2-6-20(19)15-21/h7-8,15-16H,1-6,9-14,17-18H2,(H,26,29)
• InChIKey: XGZCGRFZCFHMOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1584015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5808794
• LogD (pH = 7.4): 3.7347844
• Log P: 3.8156297
• 摩尔折射率: 122.935 cm^3
• 极化性: 46.93634 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: 4.67
• LOG S: -5.06
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 7