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

• ChemBase编号: 753537
• 分子式: C20H22N2O4S
• 平均质量: 386.46468
• 单一同位素质量: 386.13002819
• SMILES: c12c(c(cc(c3sc(cc3)C)c2)O)OCCN(C(=O)CN2C(=O)CCC2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1ccc(s1)C)CN1CCCC1=O
• InChI: InChI=1S/C20H22N2O4S/c1-13-4-5-17(27-13)14-9-15-11-22(7-8-26-20(15)16(23)10-14)19(25)12-21-6-2-3-18(21)24/h4-5,9-10,23H,2-3,6-8,11-12H2,1H3
• InChIKey: XKZNTIYHQDAKTD-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]-2-oxoethyl}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]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[9-hydroxy-7-(5-methyl-2-thienyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.521123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9243643
• LogD (pH = 7.4): 1.9211549
• Log P: 1.9244053
• 摩尔折射率: 103.0249 cm^3
• 极化性: 40.512505 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.79
• LOG S: -3.55
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3