7-(3-chlorophenyl)-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 692129
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-2-18-11-19(27-23-18)13-24-6-7-26-21-16(12-24)8-15(10-20(21)25)14-4-3-5-17(22)9-14/h3-5,8-11,25H,2,6-7,12-13H2,1H3
• InChIKey: VXQCRXOAJOGRPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(3-chlorophenyl)-4-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(3-chlorophenyl)-4-[(3-ethylisoxazol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.642326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4514356
• LogD (pH = 7.4): 4.332925
• Log P: 4.374077
• 摩尔折射率: 106.1673 cm^3
• 极化性: 41.74787 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.78
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 4