2-(3-chlorophenoxy)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

• ChemBase编号: 315895
• 分子式: C25H24ClNO5S
• 平均质量: 485.97976
• 单一同位素质量: 485.10637155
• SMILES: S(=O)(=O)(c1ccc(c2cc3c(OC(C3)CNC(=O)C(Oc3cc(Cl)ccc3)C)cc2)cc1)C
• Canonical SMILES: O=C(C(Oc1cccc(c1)Cl)C)NCC1Cc2c(O1)ccc(c2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C25H24ClNO5S/c1-16(31-21-5-3-4-20(26)14-21)25(28)27-15-22-13-19-12-18(8-11-24(19)32-22)17-6-9-23(10-7-17)33(2,29)30/h3-12,14,16,22H,13,15H2,1-2H3,(H,27,28)
• InChIKey: JXMBYVIBKVGDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-{[5-(4-methanesulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• 别名: 2-(3-chlorophenoxy)-N-({5-[4-(methylsulfonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.244654
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1143394
• LogD (pH = 7.4): 4.114339
• Log P: 4.1143394
• 摩尔折射率: 127.2952 cm^3
• 极化性: 51.588352 Å^3
• 极化表面积: 81.7 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: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.13
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 6