3-[2-oxo-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 513955
• 分子式: C20H18N2O4S
• 平均质量: 382.43292
• 单一同位素质量: 382.09872807
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CC(Oc2c(C1)cccc2)c1ccccc1)CN1C(=O)CSC1=O
• InChI: InChI=1S/C20H18N2O4S/c23-18(12-22-19(24)13-27-20(22)25)21-10-15-8-4-5-9-16(15)26-17(11-21)14-6-2-1-3-7-14/h1-9,17H,10-13H2
• InChIKey: MKXJNQKRCJMSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-[2-oxo-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-1,3-thiazolidine-2,4-dione
• 别名: 3-[2-oxo-2-(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)ethyl]-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.06902
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2438216
• LogD (pH = 7.4): 2.2438216
• Log P: 2.2438216
• 摩尔折射率: 101.5261 cm^3
• 极化性: 39.484013 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.04
• LOG S: -3.94
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3