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

• ChemBase编号: 757538
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C25H27N3O4/c1-5-28-22(12-16(3)27-28)24(29)26-14-18-13-17-10-15(2)11-21(23(17)32-18)19-8-6-7-9-20(19)25(30)31-4/h6-12,18H,5,13-14H2,1-4H3,(H,26,29)
• InChIKey: MEOPTGWEQRIITL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.791314
• LogD (pH = 7.4): 3.7914288
• Log P: 3.7914305
• 摩尔折射率: 133.8888 cm^3
• 极化性: 47.53651 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: 4.79
• LOG S: -7.07
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5