4-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyridin-1-ium-1-olate

• ChemBase编号: 354015
• 分子式: C26H27FN4O3
• 平均质量: 462.5159832
• 单一同位素质量: 462.20671896
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)Cc2c(OCC1)ccc(c2)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)C(=O)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C26H27FN4O3/c27-23-2-4-24(5-3-23)29-13-11-28(12-14-29)18-20-1-6-25-22(17-20)19-30(15-16-34-25)26(32)21-7-9-31(33)10-8-21/h1-10,17H,11-16,18-19H2
• InChIKey: NWDOFSHZBHLUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyridin-1-ium-1-olate
• IUPAC传统名: 4-(7-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyridin-1-ium-1-olate
• 别名: 7-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}-4-(1-oxidoisonicotinoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.007927629
• LogD (pH = 7.4): 1.6407276
• Log P: 2.0110242
• 摩尔折射率: 130.4997 cm^3
• 极化性: 48.195385 Å^3
• 极化表面积: 62.96 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: 5
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.52
• 极化表面积: 62.96 Å^2
• 可自由旋转的化学键: 4