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

• ChemBase编号: 707725
• 分子式: C24H24ClNO6
• 平均质量: 457.90346
• 单一同位素质量: 457.12921517
• SMILES: c12c(cc(c3c(ccc(c3)OC)OC)cc2Cl)CC(O1)CNC(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)NCC1Oc2c(C1)cc(cc2Cl)c1cc(OC)ccc1OC
• InChI: InChI=1S/C24H24ClNO6/c1-28-13-17-5-7-22(31-17)24(27)26-12-18-9-15-8-14(10-20(25)23(15)32-18)19-11-16(29-2)4-6-21(19)30-3/h4-8,10-11,18H,9,12-13H2,1-3H3,(H,26,27)
• InChIKey: NRNPPKVSJJNGOW-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}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.841713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5832193
• LogD (pH = 7.4): 3.5832193
• Log P: 3.5832193
• 摩尔折射率: 120.268 cm^3
• 极化性: 47.354324 Å^3
• 极化表面积: 79.16 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: 4.06
• LOG S: -6.67
• 极化表面积: 79.16 Å^2
• 可自由旋转的化学键: 5