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

• ChemBase编号: 607639
• 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)O)OCCN(C2)CC(O)C
• Canonical SMILES: CC(CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)O
• InChI: InChI=1S/C17H21NO3S/c1-11(19)9-18-5-6-21-17-14(10-18)7-13(8-15(17)20)16-4-3-12(2)22-16/h3-4,7-8,11,19-20H,5-6,9-10H2,1-2H3
• InChIKey: GWGMCBJTOIOCLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.525326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.404053
• LogD (pH = 7.4): 2.8732438
• Log P: 3.0785882
• 摩尔折射率: 88.8693 cm^3
• 极化性: 35.429096 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.93
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3