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

• ChemBase编号: 631781
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H28N2O4/c1-22(2)13-17(9-10-27-22)23-21(25)20-12-19(28-24-20)14-26-18-8-7-15-5-3-4-6-16(15)11-18/h7-8,11-12,17H,3-6,9-10,13-14H2,1-2H3,(H,23,25)
• InChIKey: OVMONBGXHNMUHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.299567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3953528
• LogD (pH = 7.4): 3.395348
• Log P: 3.3953528
• 摩尔折射率: 107.0711 cm^3
• 极化性: 40.6182 Å^3
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.01
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 5