5-{[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 817339
• 分子式: C24H22N4O4
• 平均质量: 430.45588
• 单一同位素质量: 430.1641052
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)NCCN1Cc2c(OC(C1)c1ccccc1)cccc2)[O-]
• Canonical SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H22N4O4/c29-24(18-10-11-21-20(14-18)26-32-28(21)30)25-12-13-27-15-19-8-4-5-9-22(19)31-23(16-27)17-6-2-1-3-7-17/h1-11,14,23H,12-13,15-16H2,(H,25,29)
• InChIKey: GANLGGAEGIGGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-[2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.072726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5017728
• LogD (pH = 7.4): 2.0589323
• Log P: 2.3198
• 摩尔折射率: 141.3211 cm^3
• 极化性: 46.150097 Å^3
• 极化表面积: 94.54 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: 7
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.92
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5