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

• ChemBase编号: 567992
• 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(cc2Cl)c2cc(C(=O)OC)ccc2)C1
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H22ClN3O4/c1-13-7-20(27(2)26-13)22(28)25-12-18-10-17-9-16(11-19(24)21(17)31-18)14-5-4-6-15(8-14)23(29)30-3/h4-9,11,18H,10,12H2,1-3H3,(H,25,28)
• InChIKey: ULOFATYJGCMKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(7-chloro-2-{[(1,3-dimethyl-1H-pyrazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• IUPAC传统名: methyl 3-(7-chloro-2-{[(2,5-dimethylpyrazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-5-yl)benzoate
• 别名: methyl 3-[7-chloro-2-({[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-5-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: 45.82202 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: -7.9
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5