3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 426881
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: [O-][n+]1cccc(c1)C(=O)N1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C21H18N2O3/c24-21(18-10-6-12-23(25)14-18)22-13-17-9-4-5-11-19(17)26-20(15-22)16-7-2-1-3-8-16/h1-12,14,20H,13,15H2
• InChIKey: YFDLSUSZFULYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyridin-1-ium-1-olate
• 别名: 4-[(1-oxido-3-pyridinyl)carbonyl]-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 19.994143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9729233
• LogD (pH = 7.4): 1.9729259
• Log P: 1.972926
• 摩尔折射率: 99.4748 cm^3
• 极化性: 37.3737 Å^3
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.94
• 极化表面积: 56.48 Å^2
• 可自由旋转的化学键: 2