N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 706019
• 分子式: C21H19ClN2O4S
• 平均质量: 430.90456
• 单一同位素质量: 430.07540578
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)scnc1
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cncs1)OC
• InChI: InChI=1S/C21H19ClN2O4S/c1-26-14-3-4-18(27-2)16(8-14)12-5-13-6-15(28-20(13)17(22)7-12)9-24-21(25)19-10-23-11-29-19/h3-5,7-8,10-11,15H,6,9H2,1-2H3,(H,24,25)
• InChIKey: NTFRHUJXPFNAFZ-UHFFFAOYSA-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}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.59444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5184224
• LogD (pH = 7.4): 3.5184245
• Log P: 3.5184271
• 摩尔折射率: 111.425 cm^3
• 极化性: 43.910446 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.33
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 4