4-(hydroxymethyl)-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 760785
• 分子式: C15H18N2O3S
• 平均质量: 306.38002
• 单一同位素质量: 306.10381345
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C15H18N2O3S/c1-9-12(7-18)14(17-20-9)15(19)16-6-10-8-21-13-5-3-2-4-11(10)13/h8,18H,2-7H2,1H3,(H,16,19)
• InChIKey: IOJGDSUOKKDIHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 4-(hydroxymethyl)-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.199484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.319778
• LogD (pH = 7.4): 2.319772
• Log P: 2.3197782
• 摩尔折射率: 82.2074 cm^3
• 极化性: 30.01995 Å^3
• 极化表面积: 75.36 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: 2
• Log P: 1.45
• LOG S: -2.67
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4