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

• ChemBase编号: 698137
• 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)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCOc3c(C2)cc(cc3O)c2cccs2)cc(c1)OC
• InChI: InChI=1S/C22H23NO4S/c1-25-18-8-15(9-19(12-18)26-2)13-23-5-6-27-22-17(14-23)10-16(11-20(22)24)21-4-3-7-28-21/h3-4,7-12,24H,5-6,13-14H2,1-2H3
• InChIKey: ANFPRWOGRVBUSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.517721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0554192
• LogD (pH = 7.4): 4.057971
• Log P: 4.115385
• 摩尔折射率: 110.6409 cm^3
• 极化性: 43.99479 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: -4.17
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3