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

• ChemBase编号: 369023
• 分子式: C24H24ClN3O4
• 平均质量: 453.91806
• 单一同位素质量: 453.14553394
• SMILES: c12c(cc(cc2Cl)c2cc(C(=O)OC)ccc2)CC(O1)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C24H24ClN3O4/c1-15-6-8-28(27-15)9-7-22(29)26-14-20-12-19-11-18(13-21(25)23(19)32-20)16-4-3-5-17(10-16)24(30)31-2/h3-6,8,10-11,13,20H,7,9,12,14H2,1-2H3,(H,26,29)
• InChIKey: QMTNQFFSCBITAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.592983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.661583
• LogD (pH = 7.4): 3.6626441
• Log P: 3.6626577
• 摩尔折射率: 132.5541 cm^3
• 极化性: 47.946182 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.74
• LOG S: -7.34
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7