1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one

• ChemBase编号: 675512
• 分子式: C28H26F2N4O2
• 平均质量: 488.5284464
• 单一同位素质量: 488.20238253
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN2CC(Oc3c(C2)cccc3)c2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C28H26F2N4O2/c29-19-11-12-22-23(14-19)32-28(31-22)24-9-5-13-34(24)27(35)17-33-15-18-6-1-4-10-25(18)36-26(16-33)20-7-2-3-8-21(20)30/h1-4,6-8,10-12,14,24,26H,5,9,13,15-17H2,(H,31,32)
• InChIKey: QMVAWGWAQABMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethan-1-one
• IUPAC传统名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-[2-(2-fluorophenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 11.467257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3632624
• LogD (pH = 7.4): 4.4229183
• Log P: 4.475135
• 摩尔折射率: 131.6471 cm^3
• 极化性: 51.65467 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -6.46
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4