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

• ChemBase编号: 634312
• 分子式: C27H27FN4O2S
• 平均质量: 490.5922832
• 单一同位素质量: 490.18387534
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CN2Cc3c(OC(c4cscc4)C2)cccc3)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CN1CC(Oc2c(C1)cccc2)c1ccsc1
• InChI: InChI=1S/C27H27FN4O2S/c28-20-8-9-21-22(13-20)30-27(29-21)23-6-3-4-11-32(23)26(33)16-31-14-18-5-1-2-7-24(18)34-25(15-31)19-10-12-35-17-19/h1-2,5,7-10,12-13,17,23,25H,3-4,6,11,14-16H2,(H,29,30)
• InChIKey: ACQBQMCFXOWWJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-[2-(thiophen-3-yl)-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)piperidin-1-yl]-2-[2-(thiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
• 别名: 4-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2-(3-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 11.467277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2911167
• LogD (pH = 7.4): 4.4830155
• Log P: 4.5574436
• 摩尔折射率: 133.1375 cm^3
• 极化性: 52.49236 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: 4.96
• LOG S: -6.62
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4