N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase编号: 832967
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNC(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H21NO4S/c1-12-16-4-3-15(23-2)8-17(16)24-18(12)19(22)20-9-14(10-21)7-13-5-6-25-11-13/h3-6,8,11,14,21H,7,9-10H2,1-2H3,(H,20,22)
• InChIKey: QDVKPXHQFNZGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• 别名: N-[3-hydroxy-2-(3-thienylmethyl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.67

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.937504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6904328
• LogD (pH = 7.4): 2.6904328
• Log P: 2.6904328
• 摩尔折射率: 97.632 cm^3
• 极化性: 38.06099 Å^3
• 极化表面积: 71.7 Å^2