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

• ChemBase编号: 324695
• 分子式: C24H24ClN3O4
• 平均质量: 453.91806
• 单一同位素质量: 453.14553394
• SMILES: c12c(cc(cc1c1ccc(C(=O)OC)cc1)Cl)CC(O2)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C24H24ClN3O4/c1-15-7-9-28(27-15)10-8-22(29)26-14-20-12-18-11-19(25)13-21(23(18)32-20)16-3-5-17(6-4-16)24(30)31-2/h3-7,9,11,13,20H,8,10,12,14H2,1-2H3,(H,26,29)
• InChIKey: BXCBNCQXEYVXLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.666823
• 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: 47.925793 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: -7.49
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 7