3-(3-methyl-1H-pyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

• ChemBase编号: 354887
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: n1n(ccc1C)CCC(=O)NCC1Oc2c(cc(c3ccc(SC)cc3)cc2)C1
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C23H25N3O2S/c1-16-9-11-26(25-16)12-10-23(27)24-15-20-14-19-13-18(5-8-22(19)28-20)17-3-6-21(29-2)7-4-17/h3-9,11,13,20H,10,12,14-15H2,1-2H3,(H,24,27)
• InChIKey: AGOGHDAJUADEJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• IUPAC传统名: 3-(3-methylpyrazol-1-yl)-N-({5-[4-(methylsulfanyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide
• 别名: 3-(3-methyl-1H-pyrazol-1-yl)-N-({5-[4-(methylthio)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.40492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6822784
• LogD (pH = 7.4): 3.6833396
• Log P: 3.6833532
• 摩尔折射率: 128.4829 cm^3
• 极化性: 46.53539 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.72
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6