N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetamide

• ChemBase编号: 817749
• 分子式: C22H19ClN2O6S
• 平均质量: 474.91406
• 单一同位素质量: 474.06523502
• SMILES: N1C(=O)S/C(=C\C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)/C1=O
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)/C=C/1\SC(=O)NC1=O)OC
• InChI: InChI=1S/C22H19ClN2O6S/c1-29-13-3-4-17(30-2)15(8-13)11-5-12-6-14(31-20(12)16(23)7-11)10-24-19(26)9-18-21(27)25-22(28)32-18/h3-5,7-9,14H,6,10H2,1-2H3,(H,24,26)(H,25,27,28)/b18-9-
• InChIKey: AMPHUQWQJKUCRA-NVMNQCDNSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetamide
• 别名: (2Z)-N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide

理论计算性质

JChem

• Acid pKa: 7.8834496
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7675524
• LogD (pH = 7.4): 2.6475832
• Log P: 2.7693245
• 摩尔折射率: 120.8864 cm^3
• 极化性: 47.55698 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.97
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 4