N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 376718
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: n1c(csc1C)C(NC(=O)C1ON=C(C1)Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc2c1cccc2)NC(c1csc(n1)C)C
• InChI: InChI=1S/C21H21N3O2S/c1-13(19-12-27-14(2)23-19)22-21(25)20-11-17(24-26-20)10-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,12-13,20H,10-11H2,1-2H3,(H,22,25)
• InChIKey: XLIFKEIMTZJMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(naphthalen-1-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-naphthylmethyl)-4,5-dihydro-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.71127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.513082
• LogD (pH = 7.4): 3.51904
• Log P: 3.5191185
• 摩尔折射率: 104.5934 cm^3
• 极化性: 41.740112 Å^3
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5
• 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: -4.93
• 极化表面积: 63.58 Å^2
• 可自由旋转的化学键: 5