7-(2-methylphenyl)-4-(2-propoxyethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 336230
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: c12c(c(cc(c1)c1c(C)cccc1)O)OCCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C21H27NO3/c1-3-10-24-11-8-22-9-12-25-21-18(15-22)13-17(14-20(21)23)19-7-5-4-6-16(19)2/h4-7,13-14,23H,3,8-12,15H2,1-2H3
• InChIKey: LWEPNQTVMJDLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-4-(2-propoxyethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(2-methylphenyl)-4-(2-propoxyethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-(2-methylphenyl)-4-(2-propoxyethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.6479845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5589023
• LogD (pH = 7.4): 4.053972
• Log P: 4.274883
• 摩尔折射率: 101.5693 cm^3
• 极化性: 40.57173 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.86
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6