methyl 4-(5-chloro-2-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase编号: 468541
• 分子式: C23H22ClN3O4
• 平均质量: 439.89148
• 单一同位素质量: 439.12988388
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(cc(cc2c2ccc(C(=O)OC)cc2)Cl)C1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H22ClN3O4/c1-13-8-20(27(2)26-13)22(28)25-12-18-10-16-9-17(24)11-19(21(16)31-18)14-4-6-15(7-5-14)23(29)30-3/h4-9,11,18H,10,12H2,1-3H3,(H,25,28)
• InChIKey: WIQDIWIXUBJYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-chloro-2-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC传统名: methyl 4-(5-chloro-2-{[(2,5-dimethylpyrazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• 别名: methyl 4-[5-chloro-2-({[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.423262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.525121
• LogD (pH = 7.4): 3.525244
• Log P: 3.5252457
• 摩尔折射率: 128.9038 cm^3
• 极化性: 45.801743 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: 4.58
• LOG S: -7.87
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5