3-(2-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione

• ChemBase编号: 468572
• 分子式: C26H29N3O6S
• 平均质量: 511.58996
• 单一同位素质量: 511.17770666
• SMILES: N1(C(=O)SCC1=O)CC(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CCc1ccccc1
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)CN1C(=O)CSC1=O
• InChI: InChI=1S/C26H29N3O6S/c1-34-21-9-5-8-20(12-21)17-35-22-13-27(11-10-19-6-3-2-4-7-19)23(30)15-28(14-22)24(31)16-29-25(32)18-36-26(29)33/h2-9,12,22H,10-11,13-18H2,1H3
• InChIKey: WKGAOYZAQXFRFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 3-(2-{6-[(3-methoxyphenyl)methoxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl}-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• 别名: 3-{2-[6-[(3-methoxybenzyl)oxy]-3-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.029367
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6039003
• LogD (pH = 7.4): 1.6039003
• Log P: 1.6039003
• 摩尔折射率: 135.0248 cm^3
• 极化性: 52.468887 Å^3
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.35
• 极化表面积: 96.46 Å^2
• 可自由旋转的化学键: 8