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

• ChemBase编号: 318310
• 分子式: C23H22ClNO5
• 平均质量: 427.87748
• 单一同位素质量: 427.11865049
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1c(cco1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1occc1C)OC
• InChI: InChI=1S/C23H22ClNO5/c1-13-6-7-29-21(13)23(26)25-12-17-9-15-8-14(10-19(24)22(15)30-17)18-11-16(27-2)4-5-20(18)28-3/h4-8,10-11,17H,9,12H2,1-3H3,(H,25,26)
• InChIKey: AXHASMBMAZFYKN-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}-3-methylfuran-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylfuran-2-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 14.524735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.300863
• LogD (pH = 7.4): 4.300863
• Log P: 4.300863
• 摩尔折射率: 113.8646 cm^3
• 极化性: 44.734623 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: -6.71
• 极化表面积: 69.93 Å^2
• 可自由旋转的化学键: 4