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

• ChemBase编号: 584395
• 分子式: C18H15ClN2O3S
• 平均质量: 374.8413
• 单一同位素质量: 374.04919103
• SMILES: c1(noc(c1)C)C(=O)NCC1Oc2c(cc(c3cscc3)cc2Cl)C1
• Canonical SMILES: Cc1onc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H15ClN2O3S/c1-10-4-16(21-24-10)18(22)20-8-14-6-13-5-12(11-2-3-25-9-11)7-15(19)17(13)23-14/h2-5,7,9,14H,6,8H2,1H3,(H,20,22)
• InChIKey: ZIKALMWLZLXUEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.400795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7729363
• LogD (pH = 7.4): 3.7729325
• Log P: 3.7729363
• 摩尔折射率: 96.8316 cm^3
• 极化性: 37.49882 Å^3
• 极化表面积: 64.36 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: 4.59
• LOG S: -6.66
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4