5-(2-chlorophenyl)-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]furan-2-carboxamide

• ChemBase编号: 352023
• 分子式: C19H18ClNO3S
• 平均质量: 375.86912
• 单一同位素质量: 375.06959212
• SMILES: c1(oc(C(=O)NCC(Cc2cscc2)CO)cc1)c1c(Cl)cccc1
• Canonical SMILES: OCC(Cc1ccsc1)CNC(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClNO3S/c20-16-4-2-1-3-15(16)17-5-6-18(24-17)19(23)21-10-14(11-22)9-13-7-8-25-12-13/h1-8,12,14,22H,9-11H2,(H,21,23)
• InChIKey: BNIYKXGJBJOWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-[3-hydroxy-2-(3-thienylmethyl)propyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.426508
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4870758
• LogD (pH = 7.4): 3.4870758
• Log P: 3.4870758
• 摩尔折射率: 99.6184 cm^3
• 极化性: 39.100056 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -5.2
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7