7-(3-chlorophenyl)-4-(dimethyl-1,3-oxazole-4-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 530780
• 分子式: C21H19ClN2O4
• 平均质量: 398.83956
• 单一同位素质量: 398.10333478
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3cc(Cl)ccc3)O)OCC2)nc(oc1C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C21H19ClN2O4/c1-12-19(23-13(2)28-12)21(26)24-6-7-27-20-16(11-24)8-15(10-18(20)25)14-4-3-5-17(22)9-14/h3-5,8-10,25H,6-7,11H2,1-2H3
• InChIKey: QSMXBJPRMHGQKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2645564
• LogD (pH = 7.4): 3.2621162
• Log P: 3.2645876
• 摩尔折射率: 105.8863 cm^3
• 极化性: 41.16783 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.17
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2