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

• ChemBase编号: 662188
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: n1c(onc1C)CN1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1onc(n1)C
• InChI: InChI=1S/C19H18ClN3O3/c1-12-21-18(26-22-12)11-23-5-6-25-19-15(10-23)7-14(9-17(19)24)13-3-2-4-16(20)8-13/h2-4,7-9,24H,5-6,10-11H2,1H3
• InChIKey: IVPGMTRRTAIVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4429233
• LogD (pH = 7.4): 3.6950097
• Log P: 3.7019262
• 摩尔折射率: 100.1969 cm^3
• 极化性: 39.04123 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.35
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3