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

• ChemBase编号: 349710
• 分子式: C24H27NO3S
• 平均质量: 409.54108
• 单一同位素质量: 409.17116473
• SMILES: c1(c(ccs1)C)CN1Cc2cc(C(COc3ccccc3)(O)C)ccc2OCC1
• Canonical SMILES: Cc1ccsc1CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C24H27NO3S/c1-18-10-13-29-23(18)16-25-11-12-27-22-9-8-20(14-19(22)15-25)24(2,26)17-28-21-6-4-3-5-7-21/h3-10,13-14,26H,11-12,15-17H2,1-2H3
• InChIKey: VASUIZDZYKJUFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.521015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7129128
• LogD (pH = 7.4): 4.4346433
• Log P: 4.9532657
• 摩尔折射率: 117.3151 cm^3
• 极化性: 45.57414 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: 4.84
• LOG S: -5.28
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6