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

• ChemBase编号: 558386
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(c2c(cc(c1)C)CC(O2)CNC(=O)CCn1nc(cc1)C)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C25H27N3O4/c1-16-12-18-14-19(15-26-23(29)9-11-28-10-8-17(2)27-28)32-24(18)22(13-16)20-6-4-5-7-21(20)25(30)31-3/h4-8,10,12-13,19H,9,11,14-15H2,1-3H3,(H,26,29)
• InChIKey: GRVJRLBSCQEQAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.231496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5709596
• LogD (pH = 7.4): 3.5720208
• Log P: 3.5720344
• 摩尔折射率: 132.7905 cm^3
• 极化性: 47.827366 Å^3
• 极化表面积: 82.45 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: 4.42
• LOG S: -6.31
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7