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

• ChemBase编号: 591513
• 分子式: C23H23N3O4
• 平均质量: 405.44642
• 单一同位素质量: 405.16885623
• SMILES: c1(nn(cc1)C)C(=O)NCC1Oc2c(c3c(C(=O)OC)cccc3)cc(cc2C1)C
• Canonical SMILES: COC(=O)c1ccccc1c1cc(C)cc2c1OC(C2)CNC(=O)c1ccn(n1)C
• InChI: InChI=1S/C23H23N3O4/c1-14-10-15-12-16(13-24-22(27)20-8-9-26(2)25-20)30-21(15)19(11-14)17-6-4-5-7-18(17)23(28)29-3/h4-11,16H,12-13H2,1-3H3,(H,24,27)
• InChIKey: JXJMADZVSLVMIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7691
• LogD (pH = 7.4): 3.7691014
• Log P: 3.7691014
• 摩尔折射率: 124.2992 cm^3
• 极化性: 43.936546 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.99
• LOG S: -6.32
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5