4-[(2,5-dimethoxyphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 429232
• 分子式: C22H23NO4S
• 平均质量: 397.48732
• 单一同位素质量: 397.13477922
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CN1CCOc2c(C1)cc(cc2O)c1cccs1)OC
• InChI: InChI=1S/C22H23NO4S/c1-25-18-5-6-20(26-2)16(11-18)13-23-7-8-27-22-17(14-23)10-15(12-19(22)24)21-4-3-9-28-21/h3-6,9-12,24H,7-8,13-14H2,1-2H3
• InChIKey: GNRJXEPZAHUSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dimethoxyphenyl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2,5-dimethoxyphenyl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-(2,5-dimethoxybenzyl)-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.517533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.190837
• LogD (pH = 7.4): 4.0732045
• Log P: 4.115385
• 摩尔折射率: 110.6409 cm^3
• 极化性: 43.994053 Å^3
• 极化表面积: 51.16 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: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.12
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3