N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 606237
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)CCCC2)Cc1nonc1C
• InChI: InChI=1S/C20H22N4O4/c1-13-19(23-28-21-13)11-24(2)20(25)18-10-17(27-22-18)12-26-16-8-7-14-5-3-4-6-15(14)9-16/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: YWQQEIANAUTGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)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): 2.4868517
• LogD (pH = 7.4): 2.4868517
• Log P: 2.4868517
• 摩尔折射率: 103.4878 cm^3
• 极化性: 37.979984 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: 2.79
• LOG S: -4.11
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6