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

• ChemBase编号: 509330
• 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)CC(C)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C18H23NO2S/c1-12(2)10-19-6-7-21-18-15(11-19)8-14(9-16(18)20)17-5-4-13(3)22-17/h4-5,8-9,12,20H,6-7,10-11H2,1-3H3
• InChIKey: LBNDCXLPGNGDCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.536469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2527156
• LogD (pH = 7.4): 3.9936836
• Log P: 4.449478
• 摩尔折射率: 91.9024 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.01
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3