N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide

• ChemBase编号: 424675
• 分子式: C22H26ClNO4
• 平均质量: 403.89914
• 单一同位素质量: 403.155036
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C22H26ClNO4/c1-5-13(2)22(25)24-12-17-9-15-8-14(10-19(23)21(15)28-17)18-11-16(26-3)6-7-20(18)27-4/h6-8,10-11,13,17H,5,9,12H2,1-4H3,(H,24,25)
• InChIKey: FMNIKTKUOOFCTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.527751
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.561111
• LogD (pH = 7.4): 4.561111
• Log P: 4.5611115
• 摩尔折射率: 109.5644 cm^3
• 极化性: 44.07576 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 4.74
• LOG S: -5.72
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4