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

• ChemBase编号: 842055
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: [n+]1([O-])ccc(C(=O)NCCN2Cc3c(OC(C2)c2ccccc2)cccc3)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NCCN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c27-23(19-10-13-26(28)14-11-19)24-12-15-25-16-20-8-4-5-9-21(20)29-22(17-25)18-6-2-1-3-7-18/h1-11,13-14,22H,12,15-17H2,(H,24,27)
• InChIKey: ZLTSEVNYRUURKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06810017
• LogD (pH = 7.4): 1.4963688
• Log P: 1.7678944
• 摩尔折射率: 112.5972 cm^3
• 极化性: 42.583355 Å^3
• 极化表面积: 68.51 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -5.14
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 5