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

• ChemBase编号: 587305
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCCC
• Canonical SMILES: CCCCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C18H23NO2S/c1-3-4-7-19-8-9-21-18-15(12-19)10-14(11-16(18)20)17-6-5-13(2)22-17/h5-6,10-11,20H,3-4,7-9,12H2,1-2H3
• InChIKey: KQJAIXFRXOURBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.533371
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4355376
• LogD (pH = 7.4): 4.1532207
• Log P: 4.5364513
• 摩尔折射率: 92.0318 cm^3
• 极化性: 36.666836 Å^3
• 极化表面积: 32.7 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -4.16
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 4