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

• ChemBase编号: 519882
• 分子式: C23H22N2O4S
• 平均质量: 422.49678
• 单一同位素质量: 422.13002819
• SMILES: C(=O)(N1Cc2c(c(cc(c3csc4c3cccc4)c2)O)OCC1)C1C(=O)NCCC1
• Canonical SMILES: O=C1NCCCC1C(=O)N1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C23H22N2O4S/c26-19-11-14(18-13-30-20-6-2-1-4-16(18)20)10-15-12-25(8-9-29-21(15)19)23(28)17-5-3-7-24-22(17)27/h1-2,4,6,10-11,13,17,26H,3,5,7-9,12H2,(H,24,27)
• InChIKey: ZZMRNJKHXSVAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.597896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.854975
• LogD (pH = 7.4): 2.8522837
• Log P: 2.8550096
• 摩尔折射率: 114.3302 cm^3
• 极化性: 46.245754 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: 2.77
• LOG S: -4.64
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2