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

• ChemBase编号: 360789
• 分子式: C24H27NO3S
• 平均质量: 409.54108
• 单一同位素质量: 409.17116473
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C24H27NO3S/c1-18-8-10-22(29-18)16-25-12-13-27-23-11-9-20(14-19(23)15-25)24(2,26)17-28-21-6-4-3-5-7-21/h3-11,14,26H,12-13,15-17H2,1-2H3
• InChIKey: YXBSQLHGRIMWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methylthiophen-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC传统名: 2-{4-[(5-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• 别名: 2-{4-[(5-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): 3.0035093
• LogD (pH = 7.4): 4.6762595
• Log P: 5.0857053
• 摩尔折射率: 117.3302 cm^3
• 极化性: 45.577694 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.51
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6