7-(5-methylthiophen-2-yl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 518395
• 分子式: C18H18N2O2S2
• 平均质量: 358.47772
• 单一同位素质量: 358.08096983
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1nccs1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1nccs1
• InChI: InChI=1S/C18H18N2O2S2/c1-12-2-3-16(24-12)13-8-14-10-20(11-17-19-4-7-23-17)5-6-22-18(14)15(21)9-13/h2-4,7-9,21H,5-6,10-11H2,1H3
• InChIKey: MIFZBICAACXCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.522551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4914188
• LogD (pH = 7.4): 3.7994485
• Log P: 3.8085475
• 摩尔折射率: 97.3062 cm^3
• 极化性: 38.49478 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 3.92
• LOG S: -4.15
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3