ethyl 2-{2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate

• ChemBase编号: 706341
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCNC(=O)c1oc2c(c1C)cc(cc2)CCC
• InChI: InChI=1S/C21H24N2O4S/c1-4-6-14-7-8-17-15(11-14)13(3)19(27-17)20(24)22-10-9-18-23-16(12-28-18)21(25)26-5-2/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,22,24)
• InChIKey: VXFMXZMVXGUQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-{2-[(3-methyl-5-propyl-1-benzofuran-2-yl)formamido]ethyl}-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-(2-{[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]amino}ethyl)-1,3-thiazole-4-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 3.8
• LOG S: -7.18
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 108.2854 cm^3
• 极化性: 42.10527 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.079933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2822466
• LogD (pH = 7.4): 4.282247
• Log P: 4.282247