methyl 2-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 348459
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H27N3O4/c1-15-9-18-12-19(13-26-23(29)14-28-17(3)11-16(2)27-28)32-24(18)22(10-15)20-7-5-6-8-21(20)25(30)31-4/h5-11,19H,12-14H2,1-4H3,(H,26,29)
• InChIKey: WNZHCQQQBAQTJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(2-{[2-(3,5-dimethylpyrazol-1-yl)acetamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[2-({[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]amino}methyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.915942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5320654
• LogD (pH = 7.4): 3.5345511
• Log P: 3.534583
• 摩尔折射率: 133.2408 cm^3
• 极化性: 47.74773 Å^3
• 极化表面积: 82.45 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: 4.56
• LOG S: -6.63
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6