N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 825943
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1ON=C(C1)Cc1cccc(c1)OC)O
• InChI: InChI=1S/C22H26N2O6/c1-27-18-6-3-5-15(10-18)9-16-11-21(30-24-16)22(26)23-13-17(25)14-29-20-8-4-7-19(12-20)28-2/h3-8,10,12,17,21,25H,9,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: WJQQPTLJINVQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.374291
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.068828
• LogD (pH = 7.4): 2.0714135
• Log P: 2.0714471
• 摩尔折射率: 109.3509 cm^3
• 极化性: 42.91998 Å^3
• 极化表面积: 98.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.28
• LOG S: -3.22
• 极化表面积: 98.61 Å^2
• 可自由旋转的化学键: 8