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

• ChemBase编号: 437179
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C23H22N4O4/c1-27(13-15-6-9-20-21(10-15)26-31-25-20)23(28)22-12-19(30-24-22)14-29-18-8-7-16-4-2-3-5-17(16)11-18/h6-12H,2-5,13-14H2,1H3
• InChIKey: ZDAVYMBLPYVMSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.035187
• LogD (pH = 7.4): 4.035187
• Log P: 4.035187
• 摩尔折射率: 115.1247 cm^3
• 极化性: 43.67501 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.84
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6