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

• ChemBase编号: 395447
• 分子式: C23H22ClNO5
• 平均质量: 427.87748
• 单一同位素质量: 427.11865049
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4c(ccc(c4)OC)OC)cc3Cl)C2)c(occ1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1ccoc1C)OC
• InChI: InChI=1S/C23H22ClNO5/c1-13-18(6-7-29-13)23(26)25-12-17-9-15-8-14(10-20(24)22(15)30-17)19-11-16(27-2)4-5-21(19)28-3/h4-8,10-11,17H,9,12H2,1-3H3,(H,25,26)
• InChIKey: CVETZYBFHLKQCX-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-methylfuran-3-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylfuran-3-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.452198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.067002
• LogD (pH = 7.4): 4.067002
• Log P: 4.067002
• 摩尔折射率: 114.0956 cm^3
• 极化性: 44.733765 Å^3
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.57
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 4