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

• ChemBase编号: 650915
• 分子式: C23H24N2O3S
• 平均质量: 408.51326
• 单一同位素质量: 408.15076364
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)CCN2C(=O)CCC2)csc2c1cccc2
• Canonical SMILES: O=C1CCCN1CCN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C23H24N2O3S/c26-20-13-16(19-15-29-21-5-2-1-4-18(19)21)12-17-14-24(10-11-28-23(17)20)8-9-25-7-3-6-22(25)27/h1-2,4-5,12-13,15,26H,3,6-11,14H2
• InChIKey: OVJBBNNFDXUBQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.600588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8847337
• LogD (pH = 7.4): 3.1605253
• Log P: 3.277673
• 摩尔折射率: 114.7377 cm^3
• 极化性: 46.583862 Å^3
• 极化表面积: 53.01 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.86
• 极化表面积: 53.01 Å^2