N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 732170
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(nonc1C)OCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N3O4/c1-11-16(19-23-18-11)22-9-7-17-15(20)13-6-8-21-14-5-3-2-4-12(14)10-13/h2-5,13H,6-10H2,1H3,(H,17,20)
• InChIKey: QJVDXULTCRJVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.70614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3428009
• LogD (pH = 7.4): 1.342801
• Log P: 1.342801
• 摩尔折射率: 83.8194 cm^3
• 极化性: 31.593817 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.98
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 5