7-(3,6-dimethylpyrazin-2-yl)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 352751
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(on1)CCC)N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: CCCc1onc(n1)N1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C20H23N5O3/c1-4-5-17-23-20(24-28-17)25-6-7-27-19-15(11-25)8-14(9-16(19)26)18-13(3)21-10-12(2)22-18/h8-10,26H,4-7,11H2,1-3H3
• InChIKey: MEFVUCVCORJVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3,6-dimethylpyrazin-2-yl)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3,6-dimethylpyrazin-2-yl)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3,6-dimethylpyrazin-2-yl)-4-(5-propyl-1,2,4-oxadiazol-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.406978
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.658368
• LogD (pH = 7.4): 2.6542308
• Log P: 2.6584535
• 摩尔折射率: 105.4384 cm^3
• 极化性: 40.377228 Å^3
• 极化表面积: 97.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.13
• 极化表面积: 97.4 Å^2
• 可自由旋转的化学键: 4