N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 468731
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H25N3O3S/c1-14-15(2)29-21(24-14)9-10-23-22(26)20-12-19(28-25-20)13-27-18-8-7-16-5-3-4-6-17(16)11-18/h7-8,11-12H,3-6,9-10,13H2,1-2H3,(H,23,26)
• InChIKey: UGFVKUVFWJNHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2065215
• LogD (pH = 7.4): 4.2076697
• Log P: 4.207691
• 摩尔折射率: 113.0338 cm^3
• 极化性: 42.351803 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.41
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7