2-hydroxy-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide

• ChemBase编号: 718258
• 分子式: C18H21NO3S
• 平均质量: 331.42924
• 单一同位素质量: 331.12421454
• SMILES: c1(C(=O)N(Cc2cscc2)CC2OCCC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C18H21NO3S/c1-13-4-5-16(17(20)9-13)18(21)19(10-14-6-8-23-12-14)11-15-3-2-7-22-15/h4-6,8-9,12,15,20H,2-3,7,10-11H2,1H3
• InChIKey: JQXYJOZZRLQKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• IUPAC传统名: 2-hydroxy-4-methyl-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)benzamide
• 别名: 2-hydroxy-4-methyl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.053871
• LogD (pH = 7.4): 4.000371
• Log P: 4.0545983
• 摩尔折射率: 91.925 cm^3
• 极化性: 34.79894 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.272678

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.06
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5