4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 395282
• 分子式: C23H22N4O2S
• 平均质量: 418.51138
• 单一同位素质量: 418.14634696
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H22N4O2S/c1-26-16-24-25-23(26)30-22-12-11-19(28-22)14-27-13-18-9-5-6-10-20(18)29-21(15-27)17-7-3-2-4-8-17/h2-12,16,21H,13-15H2,1H3
• InChIKey: GZBKCEZTIHFZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4538045
• LogD (pH = 7.4): 4.0033607
• Log P: 4.2614512
• 摩尔折射率: 119.8596 cm^3
• 极化性: 45.570755 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.34
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5