N-{[7-(4-carbamoylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 397876
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: c1(nc(sc1)C)C(=O)NCC1Oc2c(c3ccc(C(=O)N)cc3)cccc2C1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H19N3O3S/c1-12-24-18(11-28-12)21(26)23-10-16-9-15-3-2-4-17(19(15)27-16)13-5-7-14(8-6-13)20(22)25/h2-8,11,16H,9-10H2,1H3,(H2,22,25)(H,23,26)
• InChIKey: XIDDUTCCSRRZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(4-carbamoylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-(4-carbamoylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({7-[4-(aminocarbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.171934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4568372
• LogD (pH = 7.4): 2.4568408
• Log P: 2.4568408
• 摩尔折射率: 107.0568 cm^3
• 极化性: 41.553383 Å^3
• 极化表面积: 94.31 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: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -5.8
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 5