2-(4-methoxyphenoxymethyl)-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 440201
• 分子式: C19H18N2O4S
• 平均质量: 370.42222
• 单一同位素质量: 370.09872807
• SMILES: c1(C(=O)N2C(c3sccc3)CC2)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C19H18N2O4S/c1-23-13-4-6-14(7-5-13)24-12-18-20-15(11-25-18)19(22)21-9-8-16(21)17-3-2-10-26-17/h2-7,10-11,16H,8-9,12H2,1H3
• InChIKey: XOFQFJLUNDRPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-4-[2-(thiophen-2-yl)azetidine-1-carbonyl]-1,3-oxazole
• 别名: 2-[(4-methoxyphenoxy)methyl]-4-{[2-(2-thienyl)azetidin-1-yl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6668334
• LogD (pH = 7.4): 2.6668334
• Log P: 2.6668334
• 摩尔折射率: 96.2023 cm^3
• 极化性: 36.877907 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6