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

• ChemBase编号: 515010
• 分子式: C17H21NO2S
• 平均质量: 303.41914
• 单一同位素质量: 303.12929992
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C1)C(C)C
• Canonical SMILES: CC(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)C
• InChI: InChI=1S/C17H21NO2S/c1-11(2)18-6-7-20-17-14(10-18)8-13(9-15(17)19)16-5-4-12(3)21-16/h4-5,8-9,11,19H,6-7,10H2,1-3H3
• InChIKey: QWXWJRCIOPWULQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.528282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1467888
• LogD (pH = 7.4): 3.77486
• Log P: 4.1254983
• 摩尔折射率: 87.3256 cm^3
• 极化性: 34.82196 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.45
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2