N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 359810
• 分子式: C19H17ClN4O2S
• 平均质量: 400.88188
• 单一同位素质量: 400.07607448
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1)C
• InChI: InChI=1S/C19H17ClN4O2S/c1-10-18(27-11(2)24-10)19(25)23-8-15-4-13-3-12(5-16(20)17(13)26-15)14-6-21-9-22-7-14/h3,5-7,9,15H,4,8H2,1-2H3,(H,23,25)
• InChIKey: WWGAJWPPBLGJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916077
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1645758
• LogD (pH = 7.4): 2.1646926
• Log P: 2.164694
• 摩尔折射率: 104.1951 cm^3
• 极化性: 40.60981 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -6.01
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 4