5-(2-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione

• ChemBase编号: 547152
• 分子式: C22H28N2O5S
• 平均质量: 432.53312
• 单一同位素质量: 432.17189301
• SMILES: N1C(=O)SC(C1=O)CC(=O)N1Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CC1SC(=O)NC1=O)C1CCCCC1
• InChI: InChI=1S/C22H28N2O5S/c1-28-20(14-5-3-2-4-6-14)15-7-8-17-16(11-15)13-24(9-10-29-17)19(25)12-18-21(26)23-22(27)30-18/h7-8,11,14,18,20H,2-6,9-10,12-13H2,1H3,(H,23,26,27)
• InChIKey: UQFYTKWJSGXSHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{7-[cyclohexyl(methoxy)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-(2-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• 别名: 5-{2-[7-[cyclohexyl(methoxy)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 6.3117075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.673156
• LogD (pH = 7.4): 1.6691501
• Log P: 2.7347016
• 摩尔折射率: 113.7736 cm^3
• 极化性: 44.609715 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.17
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4