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

• ChemBase编号: 469759
• 分子式: C19H25NO3S
• 平均质量: 347.4717
• 单一同位素质量: 347.15551467
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)OC)OCCN(C2)CC(O)CC
• Canonical SMILES: CCC(CN1CCOc2c(C1)cc(cc2OC)c1ccc(s1)C)O
• InChI: InChI=1S/C19H25NO3S/c1-4-16(21)12-20-7-8-23-19-15(11-20)9-14(10-17(19)22-3)18-6-5-13(2)24-18/h5-6,9-10,16,21H,4,7-8,11-12H2,1-3H3
• InChIKey: UXCRMKHNMFAZGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.897036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6412379
• LogD (pH = 7.4): 3.3223085
• Log P: 3.7470047
• 摩尔折射率: 97.8756 cm^3
• 极化性: 39.18739 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.98
• LOG S: -4.12
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5