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

• ChemBase编号: 759970
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CCO
• Canonical SMILES: OCCN1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C
• InChI: InChI=1S/C17H21NO3S/c1-12-3-4-16(22-12)13-9-14-11-18(5-7-19)6-8-21-17(14)15(10-13)20-2/h3-4,9-10,19H,5-8,11H2,1-2H3
• InChIKey: GMYVLBWBFHATBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2085989
• LogD (pH = 7.4): 2.6336272
• Log P: 2.8079073
• 摩尔折射率: 88.9328 cm^3
• 极化性: 35.501396 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.17
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4