N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 653394
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: C1(C(=O)N(Cc2cc3c(non3)cc2)C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N(Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H19N3O4/c1-20(10-11-4-5-13-14(8-11)19-24-18-13)16(22)12-9-15(21)23-17(12)6-2-3-7-17/h4-5,8,12H,2-3,6-7,9-10H2,1H3
• InChIKey: STNBIYSQGAEWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methyl-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 18.25682
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5215791
• LogD (pH = 7.4): 1.5215791
• Log P: 1.5215791
• 摩尔折射率: 85.0018 cm^3
• 极化性: 33.77253 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.35
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 3