1-{4-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-methylpropan-1-ol

• ChemBase编号: 384457
• 分子式: C20H24ClNO2
• 平均质量: 345.86306
• 单一同位素质量: 345.14955669
• SMILES: c12cc(C(C(C)C)O)ccc2OCCN(C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCOc2c(C1)cc(cc2)C(C(C)C)O
• InChI: InChI=1S/C20H24ClNO2/c1-14(2)20(23)16-5-8-19-17(11-16)13-22(9-10-24-19)12-15-3-6-18(21)7-4-15/h3-8,11,14,20,23H,9-10,12-13H2,1-2H3
• InChIKey: KAPYUUODZIYLOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.229131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2513971
• LogD (pH = 7.4): 4.37606
• Log P: 4.4506845
• 摩尔折射率: 98.7426 cm^3
• 极化性: 38.596233 Å^3
• 极化表面积: 32.7 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -3.86
• 极化表面积: 32.7 Å^2