N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 641983
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)Cc1cscc1
• InChI: InChI=1S/C21H22N2O3S/c1-23(12-15-8-9-27-14-15)21(24)20-11-19(26-22-20)13-25-18-7-6-16-4-2-3-5-17(16)10-18/h6-11,14H,2-5,12-13H2,1H3
• InChIKey: DLOVUNHYAJFERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-N-(3-thienylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.465606
• LogD (pH = 7.4): 4.465606
• Log P: 4.465606
• 摩尔折射率: 106.1537 cm^3
• 极化性: 39.689957 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 4.2
• LOG S: -5.32
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6