1-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one

• ChemBase编号: 610614
• 分子式: C21H21ClFN3O2
• 平均质量: 401.8617432
• 单一同位素质量: 401.13063283
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H21ClFN3O2/c1-2-16-12-26(11-13-3-4-14(22)9-19(13)28-16)21(27)8-7-20-24-17-6-5-15(23)10-18(17)25-20/h3-6,9-10,16H,2,7-8,11-12H2,1H3,(H,24,25)
• InChIKey: UMPRKIHLMOFWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-chloro-2-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• IUPAC传统名: 1-(8-chloro-2-ethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: 8-chloro-2-ethyl-4-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6917815
• LogD (pH = 7.4): 3.9248836
• Log P: 3.928962
• 摩尔折射率: 104.9889 cm^3
• 极化性: 41.65217 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3