3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 528509
• 分子式: C28H30FN5O2
• 平均质量: 487.5685032
• 单一同位素质量: 487.23835345
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1Cc2c(OCC1)ccc(c2)CN(CCc1ncccc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CN(CCO2)C(=O)CCc1nc2c([nH]1)ccc(c2)F)CCc1ccccn1
• InChI: InChI=1S/C28H30FN5O2/c1-33(13-11-23-4-2-3-12-30-23)18-20-5-8-26-21(16-20)19-34(14-15-36-26)28(35)10-9-27-31-24-7-6-22(29)17-25(24)32-27/h2-8,12,16-17H,9-11,13-15,18-19H2,1H3,(H,31,32)
• InChIKey: HOVSPQLUTSRHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[7-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: ({4-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)methyl[2-(2-pyridinyl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 11.901251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20276614
• LogD (pH = 7.4): 1.6987021
• Log P: 3.1525018
• 摩尔折射率: 136.4169 cm^3
• 极化性: 53.595264 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.26
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8