4-[7-(1-benzothiophen-3-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl]pyrrolidin-2-one

• ChemBase编号: 615662
• 分子式: C22H20N2O4S
• 平均质量: 408.4702
• 单一同位素质量: 408.11437813
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C(=O)C2CC(=O)NC2)C3)csc2c1cccc2
• Canonical SMILES: O=C1NCC(C1)C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H20N2O4S/c25-18-8-13(17-12-29-19-4-2-1-3-16(17)19)7-15-11-24(5-6-28-21(15)18)22(27)14-9-20(26)23-10-14/h1-4,7-8,12,14,25H,5-6,9-11H2,(H,23,26)
• InChIKey: CTHUNDDSQDSCBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.597979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0543795
• LogD (pH = 7.4): 2.0516887
• Log P: 2.054414
• 摩尔折射率: 109.5234 cm^3
• 极化性: 44.403526 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.1
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2