N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 849852
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)c1ccncc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccncc1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H22FN3O2/c24-20-7-3-2-6-19(20)22-16-27(15-18-5-1-4-8-21(18)29-22)14-13-26-23(28)17-9-11-25-12-10-17/h1-12,22H,13-16H2,(H,26,28)
• InChIKey: WWAGUYOGBMCRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyridine-4-carboxamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.156991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8753185
• LogD (pH = 7.4): 3.0787015
• Log P: 3.1707532
• 摩尔折射率: 109.5013 cm^3
• 极化性: 41.776115 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.83
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5