N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 861768
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-16(2)19-14-18(24-27-19)20(25)23-12-10-22(17-8-6-5-7-9-17)11-13-26-21(3,4)15-22/h5-9,14,16H,10-13,15H2,1-4H3,(H,23,25)
• InChIKey: FPOOINCFBCNIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.40299
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.804419
• LogD (pH = 7.4): 3.8044152
• Log P: 3.804419
• 摩尔折射率: 106.847 cm^3
• 极化性: 40.730568 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.81
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6