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

• ChemBase编号: 400307
• 分子式: C17H17ClN2O3S
• 平均质量: 364.84648
• 单一同位素质量: 364.06484109
• SMILES: C1(ON=C(C1)Cc1cc(OC)ccc1)C(=O)NCc1sc(cc1)Cl
• Canonical SMILES: COc1cccc(c1)CC1=NOC(C1)C(=O)NCc1ccc(s1)Cl
• InChI: InChI=1S/C17H17ClN2O3S/c1-22-13-4-2-3-11(8-13)7-12-9-15(23-20-12)17(21)19-10-14-5-6-16(18)24-14/h2-6,8,15H,7,9-10H2,1H3,(H,19,21)
• InChIKey: MVGCEVKHDBLHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-3-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[(5-chloro-2-thienyl)methyl]-3-(3-methoxybenzyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.312895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6216998
• LogD (pH = 7.4): 3.6227803
• Log P: 3.622799
• 摩尔折射率: 91.8402 cm^3
• 极化性: 36.024162 Å^3
• 极化表面积: 59.92 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: 3.96
• LOG S: -4.29
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 5