1-{7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-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: 353805
• 分子式: C24H29FN4O3
• 平均质量: 440.5104632
• 单一同位素质量: 440.22236903
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)C(=O)CCc1nc2c([nH]1)ccc(c2)F)(O)C)C
• InChI: InChI=1S/C24H29FN4O3/c1-24(31,15-28(2)3)17-4-7-21-16(12-17)14-29(10-11-32-21)23(30)9-8-22-26-19-6-5-18(25)13-20(19)27-22/h4-7,12-13,31H,8-11,14-15H2,1-3H3,(H,26,27)
• InChIKey: RZMDQZPMEIPSDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-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-{7-[1-(dimethylamino)-2-hydroxypropan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propan-1-one
• 别名: 1-(dimethylamino)-2-{4-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-propanol

理论计算性质

JChem

• Acid pKa: 11.897237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3422483
• LogD (pH = 7.4): 0.5688076
• Log P: 1.9774584
• 摩尔折射率: 120.3847 cm^3
• 极化性: 47.43817 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.99
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 5