N-{2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 498592
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: C1(Oc2c(CN(C1)CCNC(=O)CCCn1ncnc1)cccc2)c1c(F)cccc1
• Canonical SMILES: O=C(CCCn1ncnc1)NCCN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C23H26FN5O2/c24-20-8-3-2-7-19(20)22-15-28(14-18-6-1-4-9-21(18)31-22)13-11-26-23(30)10-5-12-29-17-25-16-27-29/h1-4,6-9,16-17,22H,5,10-15H2,(H,26,30)
• InChIKey: UMYXNFBWROWXDI-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}-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-{2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.785523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0168972
• LogD (pH = 7.4): 2.3447168
• Log P: 2.4758406
• 摩尔折射率: 128.0185 cm^3
• 极化性: 44.35934 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8