(5Z)-5-[2-(2-butyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-2-oxoethylidene]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 350776
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: N1C(=O)S/C(=C\C(=O)N2Cc3c(OC(C2)CCCC)cccc3)/C1=O
• Canonical SMILES: CCCCC1CN(Cc2c(O1)cccc2)C(=O)/C=C/1\SC(=O)NC1=O
• InChI: InChI=1S/C18H20N2O4S/c1-2-3-7-13-11-20(10-12-6-4-5-8-14(12)24-13)16(21)9-15-17(22)19-18(23)25-15/h4-6,8-9,13H,2-3,7,10-11H2,1H3,(H,19,22,23)/b15-9-
• InChIKey: PNZDMJJSYTWOKO-DHDCSXOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.883369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5351071
• LogD (pH = 7.4): 2.4151187
• Log P: 2.5368795
• 摩尔折射率: 96.6353 cm^3
• 极化性: 37.036118 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.04
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 2