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

• ChemBase编号: 324084
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C26H29N3O4/c1-15-10-19-13-20(14-27-25(30)18(4)29-17(3)12-16(2)28-29)33-24(19)23(11-15)21-8-6-7-9-22(21)26(31)32-5/h6-12,18,20H,13-14H2,1-5H3,(H,27,30)
• InChIKey: MIKPYPQTKAQQGD-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)propanamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 2-(2-{[2-(3,5-dimethylpyrazol-1-yl)propanamido]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 2-[2-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]amino}methyl)-5-methyl-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.907857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1009917
• LogD (pH = 7.4): 4.1033177
• Log P: 4.1033473
• 摩尔折射率: 137.7347 cm^3
• 极化性: 49.589836 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: 4.87
• LOG S: -6.99
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6