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

• ChemBase编号: 574876
• 分子式: C21H21NO3S
• 平均质量: 367.46134
• 单一同位素质量: 367.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C21H21NO3S/c1-14-2-7-20(26-14)16-10-17-13-22(8-9-25-21(17)19(24)11-16)12-15-3-5-18(23)6-4-15/h2-7,10-11,23-24H,8-9,12-13H2,1H3
• InChIKey: JLXOJNAILAGAOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.206125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.424365
• LogD (pH = 7.4): 4.6621017
• Log P: 4.773023
• 摩尔折射率: 104.7517 cm^3
• 极化性: 41.330963 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.19
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3