2-(3-chlorophenoxy)-1-[7-(1-hydroxy-2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 391148
• 分子式: C22H26ClNO4
• 平均质量: 403.89914
• 单一同位素质量: 403.155036
• SMILES: N1(C(=O)C(Oc2cc(Cl)ccc2)C)Cc2cc(C(C(C)C)O)ccc2OCC1
• Canonical SMILES: CC(C(c1ccc2c(c1)CN(CCO2)C(=O)C(Oc1cccc(c1)Cl)C)O)C
• InChI: InChI=1S/C22H26ClNO4/c1-14(2)21(25)16-7-8-20-17(11-16)13-24(9-10-27-20)22(26)15(3)28-19-6-4-5-18(23)12-19/h4-8,11-12,14-15,21,25H,9-10,13H2,1-3H3
• InChIKey: OCYGVJVSIWMECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-[7-(1-hydroxy-2-methylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-[7-(1-hydroxy-2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 1-{4-[2-(3-chlorophenoxy)propanoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.228434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0387735
• LogD (pH = 7.4): 4.0387735
• Log P: 4.0387735
• 摩尔折射率: 108.8572 cm^3
• 极化性: 42.6572 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.41
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4