N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 339327
• 分子式: C25H25ClN2O5
• 平均质量: 468.9294
• 单一同位素质量: 468.14519959
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C25H25ClN2O5/c1-30-21-8-15(9-22(31-2)25(21)32-3)10-23(29)28-14-19-12-17-11-18(26)13-20(24(17)33-19)16-4-6-27-7-5-16/h4-9,11,13,19H,10,12,14H2,1-3H3,(H,28,29)
• InChIKey: KKWWAMLOSUOKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide
• 别名: N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,4,5-trimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.479303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2869043
• LogD (pH = 7.4): 3.331411
• Log P: 3.3320165
• 摩尔折射率: 124.7902 cm^3
• 极化性: 49.748375 Å^3
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.35
• 极化表面积: 78.91 Å^2
• 可自由旋转的化学键: 5