3-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)furan-2-carboxamide

• ChemBase编号: 565499
• 分子式: C22H21NO3S
• 平均质量: 379.47204
• 单一同位素质量: 379.12421454
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4ccc(SC)cc4)cc3)C2)c(cco1)C
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)c1occc1C
• InChI: InChI=1S/C22H21NO3S/c1-14-9-10-25-21(14)22(24)23-13-18-12-17-11-16(5-8-20(17)26-18)15-3-6-19(27-2)7-4-15/h3-11,18H,12-13H2,1-2H3,(H,23,24)
• InChIKey: QZNHOFBGPMDGRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)furan-2-carboxamide
• 别名: 3-methyl-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.524735
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.640378
• LogD (pH = 7.4): 4.640378
• Log P: 4.640378
• 摩尔折射率: 108.8923 cm^3
• 极化性: 42.6911 Å^3
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.71
• 极化表面积: 51.47 Å^2
• 可自由旋转的化学键: 4