1-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 791161
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)CCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C20H24N2O3S/c1-14-4-5-18(26-14)15-11-16-13-21(7-8-22-6-2-3-19(22)24)9-10-25-20(16)17(23)12-15/h4-5,11-12,23H,2-3,6-10,13H2,1H3
• InChIKey: UULKDSUDHAYFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.523402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6305038
• LogD (pH = 7.4): 2.747469
• Log P: 2.8246572
• 摩尔折射率: 103.3438 cm^3
• 极化性: 40.814278 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.0
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4