3-(2-phenylethyl)-N-[(4-phenyloxan-4-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 405940
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C24H28N2O3/c27-23(22-17-21(26-29-22)12-11-19-7-3-1-4-8-19)25-18-24(13-15-28-16-14-24)20-9-5-2-6-10-20/h1-10,22H,11-18H2,(H,25,27)
• InChIKey: IWEVXKTVZJKLRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0491495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7368076
• LogD (pH = 7.4): 3.7510507
• Log P: 3.7512352
• 摩尔折射率: 112.2974 cm^3
• 极化性: 43.806255 Å^3
• 极化表面积: 59.92 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: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.44
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 7