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

• ChemBase编号: 650805
• 分子式: C25H28ClN3O4
• 平均质量: 469.96052
• 单一同位素质量: 469.17683407
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(cc(c3c(ccc(c3)OC)OC)cc2Cl)C1)C
• Canonical SMILES: COc1ccc(cc1c1cc2CC(Oc2c(c1)Cl)CNC(=O)C(n1nc(cc1C)C)C)OC
• InChI: InChI=1S/C25H28ClN3O4/c1-14-8-15(2)29(28-14)16(3)25(30)27-13-20-10-18-9-17(11-22(26)24(18)33-20)21-12-19(31-4)6-7-23(21)32-5/h6-9,11-12,16,20H,10,13H2,1-5H3,(H,27,30)
• InChIKey: ZHNXPURKNAFATD-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-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-{[7-chloro-5-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.125879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8727956
• LogD (pH = 7.4): 3.8751214
• Log P: 3.8751512
• 摩尔折射率: 138.3994 cm^3
• 极化性: 50.323193 Å^3
• 极化表面积: 74.61 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: 6
• 质子供体: 1
• Log P: 4.66
• LOG S: -7.35
• 极化表面积: 74.61 Å^2
• 可自由旋转的化学键: 5