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

• ChemBase编号: 620330
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: c12c(c(cc(c1)c1cc(Cl)ccc1)O)OCCN(C2)Cc1onc(c1)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)Cc1onc(c1)C
• InChI: InChI=1S/C20H19ClN2O3/c1-13-7-18(26-22-13)12-23-5-6-25-20-16(11-23)8-15(10-19(20)24)14-3-2-4-17(21)9-14/h2-4,7-10,24H,5-6,11-12H2,1H3
• InChIKey: UESUCYGALQIGSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.642359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7157862
• LogD (pH = 7.4): 3.6288545
• Log P: 3.6735408
• 摩尔折射率: 101.5404 cm^3
• 极化性: 39.906773 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.23
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3