3-(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: 628324
• 分子式: C22H28N2O5S
• 平均质量: 432.53312
• 单一同位素质量: 432.17189301
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1Cc2cc(C(C3CCCCC3)OC)ccc2OCC1
• Canonical SMILES: COC(c1ccc2c(c1)CN(CCO2)C(=O)CN1C(=O)CSC1=O)C1CCCCC1
• InChI: InChI=1S/C22H28N2O5S/c1-28-21(15-5-3-2-4-6-15)16-7-8-18-17(11-16)12-23(9-10-29-18)19(25)13-24-20(26)14-30-22(24)27/h7-8,11,15,21H,2-6,9-10,12-14H2,1H3
• InChIKey: LNFBWPQLTJBFCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(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: 3-(2-{7-[cyclohexyl(methoxy)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• 别名: 3-{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: 16.07534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5094087
• LogD (pH = 7.4): 2.5094087
• Log P: 2.5094087
• 摩尔折射率: 114.2256 cm^3
• 极化性: 44.609577 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 2.52
• LOG S: -3.71
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4