1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase编号: 788177
• 分子式: C30H36N4O3S
• 平均质量: 532.69684
• 单一同位素质量: 532.25081203
• SMILES: n1(c(nnc1SCC1OCCC1)C1CCN(Cc2cc3c(c(c(o3)C)c3ccccc3)cc2OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1CN1CCC(CC1)c1nnc(n1C)SCC1CCCO1)oc(c2c1ccccc1)C
• InChI: InChI=1S/C30H36N4O3S/c1-20-28(21-8-5-4-6-9-21)25-17-26(35-3)23(16-27(25)37-20)18-34-13-11-22(12-14-34)29-31-32-30(33(29)2)38-19-24-10-7-15-36-24/h4-6,8-9,16-17,22,24H,7,10-15,18-19H2,1-3H3
• InChIKey: QTXMWCWTRUFKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC传统名: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-4-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2270882
• LogD (pH = 7.4): 3.9983146
• Log P: 4.7717733
• 摩尔折射率: 155.1856 cm^3
• 极化性: 61.25568 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.3
• LOG S: -7.67
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 7