2,4-dimethyl-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 324089
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Oc2c(cc(cc2)c2cnccc2)C1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCC1Cc2c(O1)ccc(c2)c1cccnc1)C
• InChI: InChI=1S/C20H19N3O2S/c1-12-19(26-13(2)23-12)20(24)22-11-17-9-16-8-14(5-6-18(16)25-17)15-4-3-7-21-10-15/h3-8,10,17H,9,11H2,1-2H3,(H,22,24)
• InChIKey: IMQCTSWTQWOQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-{[5-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-{[5-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2044375
• LogD (pH = 7.4): 2.2656336
• Log P: 2.2664874
• 摩尔折射率: 100.5691 cm^3
• 极化性: 39.5766 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.93
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4